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

C25H18N4O6S3 — CID 17273578

IUPACmethyl (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
SMILESCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C25H18N4O6S3/c1-35-25(32)19-18(16-5-3-11-37-16)20(22(30)27-13-6-8-14(9-7-13)29(33)34)24-28(21(19)26)23(31)17(38-24)12-15-4-2-10-36-15/h2-12,18H,26H2,1H3,(H,27,30)/b17-12+
InChIKeyAGPWRLYELOUQPK-SFQUDFHCSA-N
MW566.64 g/mol
LogP2.66
Rot. Bonds6

About 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

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 (PubChem CID 17273578) has the molecular formula C25H18N4O6S3 and a molecular weight of 566.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID17273578
Molecular FormulaC25H18N4O6S3
Molecular Weight566.64 g/mol
Exact Mass566.04
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C25H18N4O6S3/c1-35-25(32)19-18(16-5-3-11-37-16)20(22(30)27-13-6-8-14(9-7-13)29(33)34)24-28(21(19)26)23(31)17(38-24)12-15-4-2-10-36-15/h2-12,18H,26H2,1H3,(H,27,30)/b17-12+
InChIKeyAGPWRLYELOUQPK-SFQUDFHCSA-N
XLogP2.66
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C1c1cccs1.
What is the InChIKey of 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?
The InChIKey is AGPWRLYELOUQPK-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H18N4O6S3/c1-35-25(32)19-18(16-5-3-11-37-16)20(22(30)27-13-6-8-14(9-7-13)29(33)34)24-28(21(19)26)23(31)17(38-24)12-15-4-2-10-36-15/h2-12,18H,26H2,1H3,(H,27,30)/b17-12+.
What are the key properties of 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?
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 has a molecular weight of 566.64 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17273578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).