N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide

C14H11N3O2S2 — CID 77046971

IUPACN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C14H11N3O2S2/c1-8(17-19)11-7-21-14(15-11)16-13(18)10-6-20-12-5-3-2-4-9(10)12/h2-7,19H,1H3,(H,15,16,18)
InChIKeyXMPNRAUZSWXILN-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.81
Rot. Bonds3

About N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 77046971) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
PubChem CID77046971
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2csc3ccccc23)n1
InChIInChI=1S/C14H11N3O2S2/c1-8(17-19)11-7-21-14(15-11)16-13(18)10-6-20-12-5-3-2-4-9(10)12/h2-7,19H,1H3,(H,15,16,18)
InChIKeyXMPNRAUZSWXILN-UHFFFAOYSA-N
XLogP3.81
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide 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

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786
4-hydroxy-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107671542
5-chloro-2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046812
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 106861358
4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046723
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
2-chloro-4-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046628
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-3-carboxamide
CID 17374715
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 77046806
5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 77046617
3-(dimethylamino)-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046838

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide (CID 77046971) is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide is CC(=NO)c1csc(NC(=O)c2csc3ccccc23)n1.
What is the InChIKey of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is XMPNRAUZSWXILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c1-8(17-19)11-7-21-14(15-11)16-13(18)10-6-20-12-5-3-2-4-9(10)12/h2-7,19H,1H3,(H,15,16,18).
What are the key properties of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide?
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 317.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 77046971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).