ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C20H17N3O4S3 — CID 41177757

IUPACethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(N)=O)[C@@H]1c1cccs1
InChIInChI=1S/C20H17N3O4S3/c1-2-27-20(26)14-13(11-6-4-8-29-11)15(17(22)24)19-23(16(14)21)18(25)12(30-19)9-10-5-3-7-28-10/h3-9,13H,2,21H2,1H3,(H2,22,24)/b12-9-/t13-/m1/s1
InChIKeyZQVQTUFEKLITNT-KIWPFMIBSA-N
MW459.57 g/mol
LogP0.99
Rot. Bonds5

About ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 41177757) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
PubChem CID41177757
Molecular FormulaC20H17N3O4S3
Molecular Weight459.57 g/mol
Exact Mass459.04
IUPAC Nameethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(N)=O)[C@@H]1c1cccs1
InChIInChI=1S/C20H17N3O4S3/c1-2-27-20(26)14-13(11-6-4-8-29-11)15(17(22)24)19-23(16(14)21)18(25)12(30-19)9-10-5-3-7-28-10/h3-9,13H,2,21H2,1H3,(H2,22,24)/b12-9-/t13-/m1/s1
InChIKeyZQVQTUFEKLITNT-KIWPFMIBSA-N
XLogP0.99
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (7S)-5-amino-6-(benzenesulfonyl)-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129442104
methyl (2E)-5-amino-8-[(4-nitrophenyl)carbamoyl]-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17273578
propan-2-yl 5-amino-6-cyano-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3746554
ethyl (2Z)-5-amino-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
CID 53277748
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
diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7007749
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286952
diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 54604550
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 (2Z)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6272723
ethyl 5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5109522
ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2133072

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 41177757) is ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(N)=O)[C@@H]1c1cccs1.
What is the InChIKey of ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is ZQVQTUFEKLITNT-KIWPFMIBSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c1-2-27-20(26)14-13(11-6-4-8-29-11)15(17(22)24)19-23(16(14)21)18(25)12(30-19)9-10-5-3-7-28-10/h3-9,13H,2,21H2,1H3,(H2,22,24)/b12-9-/t13-/m1/s1.
What are the key properties of ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?
ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,7R)-5-amino-8-carbamoyl-3-oxo-7-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 41177757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).