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

C30H28N6O7S — CID 98229858

IUPAC2-[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
SMILESCCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O
InChIInChI=1S/C30H28N6O7S/c1-3-40-22-9-16(5-7-20(22)42-14-25(33)37)10-24-29(39)36-28(35)18(12-31)27(19(13-32)30(36)44-24)17-6-8-21(43-15-26(34)38)23(11-17)41-4-2/h5-11,27H,3-4,14-15,35H2,1-2H3,(H2,33,37)(H2,34,38)/b24-10-/t27-/m0/s1
InChIKeyVLJKVSZDYWRBJA-LFYFGYQKSA-N
MW616.66 g/mol
LogP0.39
Rot. Bonds12

About 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

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 (PubChem CID 98229858) has the molecular formula C30H28N6O7S and a molecular weight of 616.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID98229858
Molecular FormulaC30H28N6O7S
Molecular Weight616.66 g/mol
Exact Mass616.17
IUPAC Name2-[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
SMILESCCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O
InChIInChI=1S/C30H28N6O7S/c1-3-40-22-9-16(5-7-20(22)42-14-25(33)37)10-24-29(39)36-28(35)18(12-31)27(19(13-32)30(36)44-24)17-6-8-21(43-15-26(34)38)23(11-17)41-4-2/h5-11,27H,3-4,14-15,35H2,1-2H3,(H2,33,37)(H2,34,38)/b24-10-/t27-/m0/s1
InChIKeyVLJKVSZDYWRBJA-LFYFGYQKSA-N
XLogP0.39
TPSA218.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2-[4-[[7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-6,8-dicyano-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 91476786
(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
5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23764219
(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 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
7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 90953769
(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
(2Z)-5-amino-7-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 5342093
(2Z,7S)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 1215608
(2Z,7S)-5-amino-7-[3-(2-methylpropoxy)phenyl]-2-[[3-(2-methylpropoxy)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 42578261
(2E,7S)-5-amino-3-oxo-7-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 2067593
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O.
What is the InChIKey of 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?
The InChIKey is VLJKVSZDYWRBJA-LFYFGYQKSA-N. The full InChI is InChI=1S/C30H28N6O7S/c1-3-40-22-9-16(5-7-20(22)42-14-25(33)37)10-24-29(39)36-28(35)18(12-31)27(19(13-32)30(36)44-24)17-6-8-21(43-15-26(34)38)23(11-17)41-4-2/h5-11,27H,3-4,14-15,35H2,1-2H3,(H2,33,37)(H2,34,38)/b24-10-/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.66 g/mol, XLogP of 0.39, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).