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

C37H39N3O11S — CID 17273555

IUPACethyl (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
SMILESCCOC(=O)C1=C(N)n2c(s/c(=C\c3cc(OC)c(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccc(OC)cc2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C37H39N3O11S/c1-9-51-37(43)29-28(20-17-25(47-5)32(50-8)26(18-20)48-6)30(34(41)39-21-10-12-22(44-2)13-11-21)36-40(33(29)38)35(42)27(52-36)16-19-14-23(45-3)31(49-7)24(15-19)46-4/h10-18,28H,9,38H2,1-8H3,(H,39,41)/b27-16-
InChIKeyIJZIENGPGSSSHA-YUMHPJSZSA-N
MW733.80 g/mol
LogP3.08
Rot. Bonds13

About 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

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 (PubChem CID 17273555) has the molecular formula C37H39N3O11S and a molecular weight of 733.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID17273555
Molecular FormulaC37H39N3O11S
Molecular Weight733.80 g/mol
Exact Mass733.23
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(N)n2c(s/c(=C\c3cc(OC)c(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccc(OC)cc2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C37H39N3O11S/c1-9-51-37(43)29-28(20-17-25(47-5)32(50-8)26(18-20)48-6)30(34(41)39-21-10-12-22(44-2)13-11-21)36-40(33(29)38)35(42)27(52-36)16-19-14-23(45-3)31(49-7)24(15-19)46-4/h10-18,28H,9,38H2,1-8H3,(H,39,41)/b27-16-
InChIKeyIJZIENGPGSSSHA-YUMHPJSZSA-N
XLogP3.08
TPSA168.03 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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-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
methyl (2E)-5-amino-8-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273504
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
(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
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21209089
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
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
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(N)n2c(s/c(=C\c3cc(OC)c(OC)c(OC)c3)c2=O)=C(C(=O)Nc2ccc(OC)cc2)C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is IJZIENGPGSSSHA-YUMHPJSZSA-N. The full InChI is InChI=1S/C37H39N3O11S/c1-9-51-37(43)29-28(20-17-25(47-5)32(50-8)26(18-20)48-6)30(34(41)39-21-10-12-22(44-2)13-11-21)36-40(33(29)38)35(42)27(52-36)16-19-14-23(45-3)31(49-7)24(15-19)46-4/h10-18,28H,9,38H2,1-8H3,(H,39,41)/b27-16-.
What are the key properties of 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?
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 has a molecular weight of 733.80 g/mol, XLogP of 3.08, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17273555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).