ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C36H37N3O10S — CID 17272961

IUPACethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(s/c(=C/c3cc(OC)c(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccccc2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C36H37N3O10S/c1-8-49-36(42)28-27(20-17-24(45-4)31(48-7)25(18-20)46-5)29(33(40)38-21-12-10-9-11-13-21)35-39(32(28)37)34(41)26(50-35)16-19-14-22(43-2)30(47-6)23(15-19)44-3/h9-18,27H,8,37H2,1-7H3,(H,38,40)/b26-16+
InChIKeyHXNCFZKQQVWZKQ-WGOQTCKBSA-N
MW703.77 g/mol
LogP3.07
Rot. Bonds12

About ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 17272961) has the molecular formula C36H37N3O10S and a molecular weight of 703.77 g/mol. Its IUPAC name is ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
PubChem CID17272961
Molecular FormulaC36H37N3O10S
Molecular Weight703.77 g/mol
Exact Mass703.22
IUPAC Nameethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(s/c(=C/c3cc(OC)c(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccccc2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C36H37N3O10S/c1-8-49-36(42)28-27(20-17-24(45-4)31(48-7)25(18-20)46-5)29(33(40)38-21-12-10-9-11-13-21)35-39(32(28)37)34(41)26(50-35)16-19-14-22(43-2)30(47-6)23(15-19)44-3/h9-18,27H,8,37H2,1-7H3,(H,38,40)/b26-16+
InChIKeyHXNCFZKQQVWZKQ-WGOQTCKBSA-N
XLogP3.07
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-5-amino-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273555
ethyl (2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17272954
ethyl (2E)-5-amino-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17272958
ethyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(2,3-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273531
ethyl (2Z)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273523
ethyl (2E)-5-amino-8-(benzylcarbamoyl)-7-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273647
(2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21170617
dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4528694
dimethyl (2Z)-5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 6141149
8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4283097
ethyl (2Z)-5-amino-7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylidene]-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273580
diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 92907443

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 17272961) is ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C/c3cc(OC)c(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccccc2)C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is HXNCFZKQQVWZKQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C36H37N3O10S/c1-8-49-36(42)28-27(20-17-24(45-4)31(48-7)25(18-20)46-5)29(33(40)38-21-12-10-9-11-13-21)35-39(32(28)37)34(41)26(50-35)16-19-14-22(43-2)30(47-6)23(15-19)44-3/h9-18,27H,8,37H2,1-7H3,(H,38,40)/b26-16+.
What are the key properties of ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 703.77 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-amino-3-oxo-8-(phenylcarbamoyl)-7-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 17272961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).