N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C16H12N4O4S2 — CID 2463746

IUPACN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C16H12N4O4S2/c1-9(21)17-11-4-2-10(3-5-11)12-8-25-16(18-12)19-15(22)13-6-7-14(26-13)20(23)24/h2-8H,1H3,(H,17,21)(H,18,19,22)
InChIKeyDFLAFSYUXCLQFF-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.99
Rot. Bonds5

About N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 2463746) has the molecular formula C16H12N4O4S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID2463746
Molecular FormulaC16H12N4O4S2
Molecular Weight388.43 g/mol
Exact Mass388.03
IUPAC NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1
InChIInChI=1S/C16H12N4O4S2/c1-9(21)17-11-4-2-10(3-5-11)12-8-25-16(18-12)19-15(22)13-6-7-14(26-13)20(23)24/h2-8H,1H3,(H,17,21)(H,18,19,22)
InChIKeyDFLAFSYUXCLQFF-UHFFFAOYSA-N
XLogP3.99
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 2463746) is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1.
What is the InChIKey of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is DFLAFSYUXCLQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S2/c1-9(21)17-11-4-2-10(3-5-11)12-8-25-16(18-12)19-15(22)13-6-7-14(26-13)20(23)24/h2-8H,1H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2463746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).