(2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate

C17H14ClN3O4S2 — CID 174685813

IUPAC(2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate
SMILESCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)OCc1ccccc1Cl
InChIInChI=1S/C17H14ClN3O4S2/c1-11-16(27(23,24)25-10-12-6-2-3-7-13(12)18)26-17(20-11)21-15(22)14-8-4-5-9-19-14/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyPWHDPMWXVJDKLA-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.66
Rot. Bonds6

About (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate

(2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate (PubChem CID 174685813) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate
PubChem CID174685813
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name(2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate
SMILESCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)OCc1ccccc1Cl
InChIInChI=1S/C17H14ClN3O4S2/c1-11-16(27(23,24)25-10-12-6-2-3-7-13(12)18)26-17(20-11)21-15(22)14-8-4-5-9-19-14/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyPWHDPMWXVJDKLA-UHFFFAOYSA-N
XLogP3.66
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate?
The IUPAC name of (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate (CID 174685813) is (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate?
The canonical SMILES for (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate is Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate?
The InChIKey is PWHDPMWXVJDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c1-11-16(27(23,24)25-10-12-6-2-3-7-13(12)18)26-17(20-11)21-15(22)14-8-4-5-9-19-14/h2-9H,10H2,1H3,(H,20,21,22).
What are the key properties of (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate?
(2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate has a molecular weight of 423.90 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-methyl-2-(pyridine-2-carbonylamino)-1,3-thiazole-5-sulfonate is sourced from PubChem (CID 174685813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).