(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate

C41H44F2N6O13S2 — CID 159323471

IUPAC(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2cc(F)ccc2/C=C2\SC(N3CCCCN3)=NC2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O
InChIInChI=1S/C27H30FN3O11S.C14H14FN3O2S/c1-13(32)38-20-21(39-14(2)33)23(40-15(3)34)26(42-22(20)25(36)37-4)41-18-12-17(28)8-7-16(18)11-19-24(35)30-27(43-19)31-10-6-5-9-29-31;15-10-4-3-9(11(19)8-10)7-12-13(20)17-14(21-12)18-6-2-1-5-16-18/h7-8,11-12,20-23,26,29H,5-6,9-10H2,1-4H3;3-4,7-8,16,19H,1-2,5-6H2/b19-11-;12-7-
InChIKeyLEBGZNYSCNEOFG-KZBRIVKUSA-N
MW930.96 g/mol
LogP3.57
Rot. Bonds8

About (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate

(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate (PubChem CID 159323471) has the molecular formula C41H44F2N6O13S2 and a molecular weight of 930.96 g/mol. Its IUPAC name is (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Name(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate
PubChem CID159323471
Molecular FormulaC41H44F2N6O13S2
Molecular Weight930.96 g/mol
Exact Mass930.24
IUPAC Name(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2cc(F)ccc2/C=C2\SC(N3CCCCN3)=NC2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O
InChIInChI=1S/C27H30FN3O11S.C14H14FN3O2S/c1-13(32)38-20-21(39-14(2)33)23(40-15(3)34)26(42-22(20)25(36)37-4)41-18-12-17(28)8-7-16(18)11-19-24(35)30-27(43-19)31-10-6-5-9-29-31;15-10-4-3-9(11(19)8-10)7-12-13(20)17-14(21-12)18-6-2-1-5-16-18/h7-8,11-12,20-23,26,29H,5-6,9-10H2,1-4H3;3-4,7-8,16,19H,1-2,5-6H2/b19-11-;12-7-
InChIKeyLEBGZNYSCNEOFG-KZBRIVKUSA-N
XLogP3.57
TPSA233.29 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.96
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate 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 (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate?
The IUPAC name of (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate (CID 159323471) is (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate.
What is the SMILES notation for (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate?
The canonical SMILES for (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2cc(F)ccc2/C=C2\SC(N3CCCCN3)=NC2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O.
What is the InChIKey of (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate?
The InChIKey is LEBGZNYSCNEOFG-KZBRIVKUSA-N. The full InChI is InChI=1S/C27H30FN3O11S.C14H14FN3O2S/c1-13(32)38-20-21(39-14(2)33)23(40-15(3)34)26(42-22(20)25(36)37-4)41-18-12-17(28)8-7-16(18)11-19-24(35)30-27(43-19)31-10-6-5-9-29-31;15-10-4-3-9(11(19)8-10)7-12-13(20)17-14(21-12)18-6-2-1-5-16-18/h7-8,11-12,20-23,26,29H,5-6,9-10H2,1-4H3;3-4,7-8,16,19H,1-2,5-6H2/b19-11-;12-7-.
What are the key properties of (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate?
(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate has a molecular weight of 930.96 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 159323471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).