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

C13H15N3O3S2 — CID 77046980

IUPACN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCC(=NO)c1csc(NS(=O)(=O)c2cc(C)ccc2C)n1
InChIInChI=1S/C13H15N3O3S2/c1-8-4-5-9(2)12(6-8)21(18,19)16-13-14-11(7-20-13)10(3)15-17/h4-7,17H,1-3H3,(H,14,16)
InChIKeyMSYYQUNBOSIOHT-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.76
Rot. Bonds4

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

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 77046980) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID77046980
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCC(=NO)c1csc(NS(=O)(=O)c2cc(C)ccc2C)n1
InChIInChI=1S/C13H15N3O3S2/c1-8-4-5-9(2)12(6-8)21(18,19)16-13-14-11(7-20-13)10(3)15-17/h4-7,17H,1-3H3,(H,14,16)
InChIKeyMSYYQUNBOSIOHT-UHFFFAOYSA-N
XLogP2.76
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.76
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

2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 77046639
5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 77047038
N-[1-[2-(2-methylpropylsulfamoylamino)-1,3-thiazol-4-yl]ethylidene]hydroxylamine
CID 104978674
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 106861358
N-(4-acetyl-1,3-thiazol-2-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 62999070
4-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106314716
N-(4-acetyl-1,3-thiazol-2-yl)-2-amino-4,5-dimethylbenzenesulfonamide
CID 64555855
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide
CID 64555946
N-(3,4-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-4-carboxamide
CID 25405759
1-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 77046632
N-(4-acetyl-1,3-thiazol-2-yl)-5-amino-4-bromo-2-methylbenzenesulfonamide
CID 114625789
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
CID 64543448

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide (CID 77046980) is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide is CC(=NO)c1csc(NS(=O)(=O)c2cc(C)ccc2C)n1.
What is the InChIKey of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is MSYYQUNBOSIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8-4-5-9(2)12(6-8)21(18,19)16-13-14-11(7-20-13)10(3)15-17/h4-7,17H,1-3H3,(H,14,16).
What are the key properties of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide?
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 325.42 g/mol, XLogP of 2.76, 4 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]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 77046980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).