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

C10H8BrN3O2S2 — CID 77046617

IUPAC5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2ccc(Br)s2)n1
InChIInChI=1S/C10H8BrN3O2S2/c1-5(14-16)6-4-17-10(12-6)13-9(15)7-2-3-8(11)18-7/h2-4,16H,1H3,(H,12,13,15)
InChIKeyRAYNDFQLWRVZMV-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide

5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 77046617) has the molecular formula C10H8BrN3O2S2 and a molecular weight of 346.23 g/mol. Its IUPAC name is 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID77046617
Molecular FormulaC10H8BrN3O2S2
Molecular Weight346.23 g/mol
Exact Mass344.92
IUPAC Name5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2ccc(Br)s2)n1
InChIInChI=1S/C10H8BrN3O2S2/c1-5(14-16)6-4-17-10(12-6)13-9(15)7-2-3-8(11)18-7/h2-4,16H,1H3,(H,12,13,15)
InChIKeyRAYNDFQLWRVZMV-UHFFFAOYSA-N
XLogP3.42
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.42
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'}

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Related Compounds

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
3-(dimethylamino)-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046838
5-bromo-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4609564
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
CID 77046971
4-hydroxy-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107671542
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266553
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115184
4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046723
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 106861358
5-chloro-2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 77046617) is 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is CC(=NO)c1csc(NC(=O)c2ccc(Br)s2)n1.
What is the InChIKey of 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is RAYNDFQLWRVZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S2/c1-5(14-16)6-4-17-10(12-6)13-9(15)7-2-3-8(11)18-7/h2-4,16H,1H3,(H,12,13,15).
What are the key properties of 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide?
5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 77046617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).