(3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane

C75H98Cl2N6O8S5Zn — CID 159804371

IUPAC(3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane
SMILESC.C.C.CS(C)(C)OC1=C(OS(C)(C)C)CCCC1.Cl[Zn]Cl.O=C1N(Cc2ccccc2)C(O)[C@@H]2CS[C@@H](c3ccccc3)N12.O=C1N(Cc2ccccc2)[C@@H](C2(O)CCCCC2=O)[C@@H]2CS[C@@H](c3ccccc3)N12.O=c1n(Cc2ccccc2)cc2n1[C@H](c1ccccc1)SC2
InChIInChI=1S/C24H26N2O3S.C18H18N2O2S.C18H16N2OS.C12H26O2S2.3CH4.2ClH.Zn/c27-20-13-7-8-14-24(20,29)21-19-16-30-22(18-11-5-2-6-12-18)26(19)23(28)25(21)15-17-9-3-1-4-10-17;21-16-15-12-23-17(14-9-5-2-6-10-14)20(15)18(22)19(16)11-13-7-3-1-4-8-13;21-18-19(11-14-7-3-1-4-8-14)12-16-13-22-17(20(16)18)15-9-5-2-6-10-15;1-15(2,3)13-11-9-7-8-10-12(11)14-16(4,5)6;;;;;;/h1-6,9-12,19,21-22,29H,7-8,13-16H2;1-10,15-17,21H,11-12H2;1-10,12,17H,11,13H2;7-10H2,1-6H3;3*1H4;2*1H;/q;;;;;;;;;+2/p-2/t19-,21+,22-,24?;15-,16?,17-;17-;;;;;;;/m000......./s1
InChIKeyNKEVORVWLBUFBS-FLFDWBMMSA-L
MW1508.27 g/mol
LogP17.84
Rot. Bonds14

About (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane

(3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane (PubChem CID 159804371) has the molecular formula C75H98Cl2N6O8S5Zn and a molecular weight of 1508.27 g/mol. Its IUPAC name is (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane.

Molecular Properties

Compound Name(3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane
PubChem CID159804371
Molecular FormulaC75H98Cl2N6O8S5Zn
Molecular Weight1508.27 g/mol
Exact Mass1504.47
IUPAC Name(3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane
SMILESC.C.C.CS(C)(C)OC1=C(OS(C)(C)C)CCCC1.Cl[Zn]Cl.O=C1N(Cc2ccccc2)C(O)[C@@H]2CS[C@@H](c3ccccc3)N12.O=C1N(Cc2ccccc2)[C@@H](C2(O)CCCCC2=O)[C@@H]2CS[C@@H](c3ccccc3)N12.O=c1n(Cc2ccccc2)cc2n1[C@H](c1ccccc1)SC2
InChIInChI=1S/C24H26N2O3S.C18H18N2O2S.C18H16N2OS.C12H26O2S2.3CH4.2ClH.Zn/c27-20-13-7-8-14-24(20,29)21-19-16-30-22(18-11-5-2-6-12-18)26(19)23(28)25(21)15-17-9-3-1-4-10-17;21-16-15-12-23-17(14-9-5-2-6-10-14)20(15)18(22)19(16)11-13-7-3-1-4-8-13;21-18-19(11-14-7-3-1-4-8-14)12-16-13-22-17(20(16)18)15-9-5-2-6-10-15;1-15(2,3)13-11-9-7-8-10-12(11)14-16(4,5)6;;;;;;/h1-6,9-12,19,21-22,29H,7-8,13-16H2;1-10,15-17,21H,11-12H2;1-10,12,17H,11,13H2;7-10H2,1-6H3;3*1H4;2*1H;/q;;;;;;;;;+2/p-2/t19-,21+,22-,24?;15-,16?,17-;17-;;;;;;;/m000......./s1
InChIKeyNKEVORVWLBUFBS-FLFDWBMMSA-L
XLogP17.84
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.27
LogP ≤ 517.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane?
The IUPAC name of (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane (CID 159804371) is (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane.
What is the SMILES notation for (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane?
The canonical SMILES for (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane is C.C.C.CS(C)(C)OC1=C(OS(C)(C)C)CCCC1.Cl[Zn]Cl.O=C1N(Cc2ccccc2)C(O)[C@@H]2CS[C@@H](c3ccccc3)N12.O=C1N(Cc2ccccc2)[C@@H](C2(O)CCCCC2=O)[C@@H]2CS[C@@H](c3ccccc3)N12.O=c1n(Cc2ccccc2)cc2n1[C@H](c1ccccc1)SC2.
What is the InChIKey of (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane?
The InChIKey is NKEVORVWLBUFBS-FLFDWBMMSA-L. The full InChI is InChI=1S/C24H26N2O3S.C18H18N2O2S.C18H16N2OS.C12H26O2S2.3CH4.2ClH.Zn/c27-20-13-7-8-14-24(20,29)21-19-16-30-22(18-11-5-2-6-12-18)26(19)23(28)25(21)15-17-9-3-1-4-10-17;21-16-15-12-23-17(14-9-5-2-6-10-14)20(15)18(22)19(16)11-13-7-3-1-4-8-13;21-18-19(11-14-7-3-1-4-8-14)12-16-13-22-17(20(16)18)15-9-5-2-6-10-15;1-15(2,3)13-11-9-7-8-10-12(11)14-16(4,5)6;;;;;;/h1-6,9-12,19,21-22,29H,7-8,13-16H2;1-10,15-17,21H,11-12H2;1-10,12,17H,11,13H2;7-10H2,1-6H3;3*1H4;2*1H;/q;;;;;;;;;+2/p-2/t19-,21+,22-,24?;15-,16?,17-;17-;;;;;;;/m000......./s1.
What are the key properties of (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane?
(3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane has a molecular weight of 1508.27 g/mol, XLogP of 17.84, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,7aR)-6-benzyl-7-(1-hydroxy-2-oxocyclohexyl)-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one;(3S)-6-benzyl-3-phenyl-1,3-dihydroimidazo[1,5-c][1,3]thiazol-5-one;dichlorozinc;methane;trimethyl-[2-(trimethyl-λ4-sulfanyl)oxycyclohexen-1-yl]oxy-λ4-sulfane is sourced from PubChem (CID 159804371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).