methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C31H33N3O7S — CID 3679366

IUPACmethyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2sc(=Cc3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C#N)C1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H33N3O7S/c1-16(2)40-21-10-8-18(12-23(21)37-5)13-25-29(35)34-28(33)20(15-32)26(27(30(34)42-25)31(36)39-7)19-9-11-22(41-17(3)4)24(14-19)38-6/h8-14,16-17,26H,33H2,1-7H3
InChIKeyYNVDDSHHONJLCM-UHFFFAOYSA-N
MW591.69 g/mol
LogP3.10
Rot. Bonds9

About methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 3679366) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID3679366
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC Namemethyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2sc(=Cc3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C#N)C1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H33N3O7S/c1-16(2)40-21-10-8-18(12-23(21)37-5)13-25-29(35)34-28(33)20(15-32)26(27(30(34)42-25)31(36)39-7)19-9-11-22(41-17(3)4)24(14-19)38-6/h8-14,16-17,26H,33H2,1-7H3
InChIKeyYNVDDSHHONJLCM-UHFFFAOYSA-N
XLogP3.10
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2E)-5-amino-6-cyano-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-propyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273266
methyl (7R)-5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129441081
(2E)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-N-propyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273267
methyl (2Z)-5-amino-6-(benzenesulfonyl)-7-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 6516370
methyl 5-amino-6-cyano-3-oxo-7-pyridin-4-yl-2-(pyridin-4-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 4221165
(2Z,7S)-5-amino-7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 99656238
(2Z)-5-amino-6-cyano-N-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 17273162
methyl (2E,7R)-5-amino-6-cyano-7-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 1215673
2-[4-[(Z)-[(7S)-5-amino-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-6,8-dicyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 98229858
6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3699219
ethyl 5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3815982
methyl (2E)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-6-cyano-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 5287003

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 3679366) is methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2sc(=Cc3ccc(OC(C)C)c(OC)c3)c(=O)n2C(N)=C(C#N)C1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is YNVDDSHHONJLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-16(2)40-21-10-8-18(12-23(21)37-5)13-25-29(35)34-28(33)20(15-32)26(27(30(34)42-25)31(36)39-7)19-9-11-22(41-17(3)4)24(14-19)38-6/h8-14,16-17,26H,33H2,1-7H3.
What are the key properties of methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-cyano-7-(3-methoxy-4-propan-2-yloxyphenyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 3679366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).