2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide

C13H12ClN3O2S — CID 106861358

IUPAC2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESC/C(=N/O)c1csc(NC(=O)c2ccc(C)cc2Cl)n1
InChIInChI=1S/C13H12ClN3O2S/c1-7-3-4-9(10(14)5-7)12(18)16-13-15-11(6-20-13)8(2)17-19/h3-6,19H,1-2H3,(H,15,16,18)/b17-8-
InChIKeyXXNNODWGGXGXPX-IUXPMGMMSA-N
MW309.78 g/mol
LogP3.56
Rot. Bonds3

About 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide

2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide (PubChem CID 106861358) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
PubChem CID106861358
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESC/C(=N/O)c1csc(NC(=O)c2ccc(C)cc2Cl)n1
InChIInChI=1S/C13H12ClN3O2S/c1-7-3-4-9(10(14)5-7)12(18)16-13-15-11(6-20-13)8(2)17-19/h3-6,19H,1-2H3,(H,15,16,18)/b17-8-
InChIKeyXXNNODWGGXGXPX-IUXPMGMMSA-N
XLogP3.56
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-4-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046628
4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046723
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
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 3401823
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786
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]-1-benzothiophene-3-carboxamide
CID 77046971
1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 77046632
2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 77046806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide (CID 106861358) is 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide is C/C(=N/O)c1csc(NC(=O)c2ccc(C)cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The InChIKey is XXNNODWGGXGXPX-IUXPMGMMSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-7-3-4-9(10(14)5-7)12(18)16-13-15-11(6-20-13)8(2)17-19/h3-6,19H,1-2H3,(H,15,16,18)/b17-8-.
What are the key properties of 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide has a molecular weight of 309.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 106861358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).