methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate

C25H28N2O4S — CID 11419611

IUPACmethyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@@H]2CS[C@@H](c3ccccc3)N2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H28N2O4S/c1-31-22(29)15-9-8-14-21(28)23-20-17-32-24(19-12-6-3-7-13-19)27(20)25(30)26(23)16-18-10-4-2-5-11-18/h2-7,10-13,20,23-24H,8-9,14-17H2,1H3/t20-,23+,24-/m0/s1
InChIKeyZRUCKKRTELHYLR-ZTCOLXNVSA-N
MW452.58 g/mol
LogP4.41
Rot. Bonds9

About methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate

methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate (PubChem CID 11419611) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate
PubChem CID11419611
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Namemethyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@@H]2CS[C@@H](c3ccccc3)N2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H28N2O4S/c1-31-22(29)15-9-8-14-21(28)23-20-17-32-24(19-12-6-3-7-13-19)27(20)25(30)26(23)16-18-10-4-2-5-11-18/h2-7,10-13,20,23-24H,8-9,14-17H2,1H3/t20-,23+,24-/m0/s1
InChIKeyZRUCKKRTELHYLR-ZTCOLXNVSA-N
XLogP4.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate with MolForge

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Related Compounds

6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoic acid
CID 11293540
(3S,7aR)-6-benzyl-7-methoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 11717092
methyl 5-[(3aS,4S,6aR)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]-5-oxopentanoate
CID 10863344
(7R,7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 15612062
(7aR)-6-benzyl-7-hydroxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 15612061
(7aR)-6-benzyl-3-phenyl-7-propoxy-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 67753796
(7aR)-6-benzyl-7-hexoxy-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-5-one
CID 67753595
ethyl 5-(1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 75233807
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
cyano 5-[(3aR,4R,6aS)-1,3-dibenzyl-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 141268729
methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate
CID 91277269
tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
CID 90815534

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate (CID 11419611) is methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)[C@H]1[C@@H]2CS[C@@H](c3ccccc3)N2C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate?
The InChIKey is ZRUCKKRTELHYLR-ZTCOLXNVSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-31-22(29)15-9-8-14-21(28)23-20-17-32-24(19-12-6-3-7-13-19)27(20)25(30)26(23)16-18-10-4-2-5-11-18/h2-7,10-13,20,23-24H,8-9,14-17H2,1H3/t20-,23+,24-/m0/s1.
What are the key properties of methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate?
methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate has a molecular weight of 452.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate is sourced from PubChem (CID 11419611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).