2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

C17H11ClN4O3S2 — CID 118721389

IUPAC2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIInChI=1S/C17H11ClN4O3S2/c18-12-3-1-10(2-4-12)16-11(9-23)8-22(21-16)17-20-14-6-5-13(27(19,24)25)7-15(14)26-17/h1-9H,(H2,19,24,25)
InChIKeyVCJWIQSKFCCZBA-UHFFFAOYSA-N
MW418.89 g/mol
LogP3.26
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 118721389) has the molecular formula C17H11ClN4O3S2 and a molecular weight of 418.89 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID118721389
Molecular FormulaC17H11ClN4O3S2
Molecular Weight418.89 g/mol
Exact Mass418.00
IUPAC Name2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(Cl)cc4)n3)sc2c1
InChIInChI=1S/C17H11ClN4O3S2/c18-12-3-1-10(2-4-12)16-11(9-23)8-22(21-16)17-20-14-6-5-13(27(19,24)25)7-15(14)26-17/h1-9H,(H2,19,24,25)
InChIKeyVCJWIQSKFCCZBA-UHFFFAOYSA-N
XLogP3.26
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 118721389) is 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(Cl)cc4)n3)sc2c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is VCJWIQSKFCCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3S2/c18-12-3-1-10(2-4-12)16-11(9-23)8-22(21-16)17-20-14-6-5-13(27(19,24)25)7-15(14)26-17/h1-9H,(H2,19,24,25).
What are the key properties of 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 418.89 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 118721389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).