2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

C17H13N5O3S2 — CID 118721403

IUPAC2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccccc4)n3)sc2c1
InChIInChI=1S/C17H13N5O3S2/c18-27(24,25)13-6-7-14-15(8-13)26-17(20-14)22-10-12(9-19-23)16(21-22)11-4-2-1-3-5-11/h1-10,23H,(H2,18,24,25)/b19-9+
InChIKeyYNFKWSOBJYKUMO-DJKKODMXSA-N
MW399.46 g/mol
LogP2.60
Rot. Bonds4

About 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 118721403) has the molecular formula C17H13N5O3S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID118721403
Molecular FormulaC17H13N5O3S2
Molecular Weight399.46 g/mol
Exact Mass399.05
IUPAC Name2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccccc4)n3)sc2c1
InChIInChI=1S/C17H13N5O3S2/c18-27(24,25)13-6-7-14-15(8-13)26-17(20-14)22-10-12(9-19-23)16(21-22)11-4-2-1-3-5-11/h1-10,23H,(H2,18,24,25)/b19-9+
InChIKeyYNFKWSOBJYKUMO-DJKKODMXSA-N
XLogP2.60
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 118721403) is 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccccc4)n3)sc2c1.
What is the InChIKey of 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is YNFKWSOBJYKUMO-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13N5O3S2/c18-27(24,25)13-6-7-14-15(8-13)26-17(20-14)22-10-12(9-19-23)16(21-22)11-4-2-1-3-5-11/h1-10,23H,(H2,18,24,25)/b19-9+.
What are the key properties of 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 399.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hydroxyiminomethyl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 118721403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).