[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate

C12H12N2O6S3 — CID 25188599

IUPAC[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C12H12N2O6S3/c1-22(16,17)10-7-13-12(21-10)14-11(15)8-5-3-4-6-9(8)20-23(2,18)19/h3-7H,1-2H3,(H,13,14,15)
InChIKeyCLZNEPULZMTTLH-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.14
Rot. Bonds5

About [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate (PubChem CID 25188599) has the molecular formula C12H12N2O6S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate
PubChem CID25188599
Molecular FormulaC12H12N2O6S3
Molecular Weight376.44 g/mol
Exact Mass375.99
IUPAC Name[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C12H12N2O6S3/c1-22(16,17)10-7-13-12(21-10)14-11(15)8-5-3-4-6-9(8)20-23(2,18)19/h3-7H,1-2H3,(H,13,14,15)
InChIKeyCLZNEPULZMTTLH-UHFFFAOYSA-N
XLogP1.14
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2,2-dimethylpropanoate
CID 25185569
4-methyl-2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 25188602
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 155951835
2-(2-amino-2-oxoethoxy)-N-(5-tert-butyl-1,3-thiazol-2-yl)benzamide
CID 167804221
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
2-(cyclopropylmethoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 155944356
2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzenesulfonic acid
CID 54057467
N-(5-methyl-1,3-thiazol-2-yl)-2-(pyridin-4-ylmethoxy)benzamide
CID 167930528
N-(5-benzyl-1,3-thiazol-2-yl)-2-(difluoromethoxy)benzamide
CID 42999638
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropyl carbonate
CID 146916166
hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
CID 153438149

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate?
The IUPAC name of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate (CID 25188599) is [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate?
The InChIKey is CLZNEPULZMTTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S3/c1-22(16,17)10-7-13-12(21-10)14-11(15)8-5-3-4-6-9(8)20-23(2,18)19/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate?
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate has a molecular weight of 376.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 25188599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).