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

C17H12N6O5S2 — CID 118721408

IUPAC2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIInChI=1S/C17H12N6O5S2/c18-30(27,28)13-5-6-14-15(7-13)29-17(20-14)22-9-11(8-19-24)16(21-22)10-1-3-12(4-2-10)23(25)26/h1-9,24H,(H2,18,27,28)/b19-8+
InChIKeyMEZPBTZDUZEKKK-UFWORHAWSA-N
MW444.45 g/mol
LogP2.51
Rot. Bonds5

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

2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 118721408) has the molecular formula C17H12N6O5S2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID118721408
Molecular FormulaC17H12N6O5S2
Molecular Weight444.45 g/mol
Exact Mass444.03
IUPAC Name2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1
InChIInChI=1S/C17H12N6O5S2/c18-30(27,28)13-5-6-14-15(7-13)29-17(20-14)22-9-11(8-19-24)16(21-22)10-1-3-12(4-2-10)23(25)26/h1-9,24H,(H2,18,27,28)/b19-8+
InChIKeyMEZPBTZDUZEKKK-UFWORHAWSA-N
XLogP2.51
TPSA166.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 118721408) is 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is NS(=O)(=O)c1ccc2nc(-n3cc(/C=N/O)c(-c4ccc([N+](=O)[O-])cc4)n3)sc2c1.
What is the InChIKey of 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MEZPBTZDUZEKKK-UFWORHAWSA-N. The full InChI is InChI=1S/C17H12N6O5S2/c18-30(27,28)13-5-6-14-15(7-13)29-17(20-14)22-9-11(8-19-24)16(21-22)10-1-3-12(4-2-10)23(25)26/h1-9,24H,(H2,18,27,28)/b19-8+.
What are the key properties of 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 444.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-hydroxyiminomethyl]-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 118721408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).