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

C17H10N6O4S2 — CID 118721402

IUPAC2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESN#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10N6O4S2/c18-8-11-9-22(21-16(11)10-1-3-12(4-2-10)23(24)25)17-20-14-6-5-13(29(19,26)27)7-15(14)28-17/h1-7,9H,(H2,19,26,27)
InChIKeyDTJCQDJRCNKOLN-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.58
Rot. Bonds4

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

2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 118721402) has the molecular formula C17H10N6O4S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID118721402
Molecular FormulaC17H10N6O4S2
Molecular Weight426.44 g/mol
Exact Mass426.02
IUPAC Name2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESN#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10N6O4S2/c18-8-11-9-22(21-16(11)10-1-3-12(4-2-10)23(24)25)17-20-14-6-5-13(29(19,26)27)7-15(14)28-17/h1-7,9H,(H2,19,26,27)
InChIKeyDTJCQDJRCNKOLN-UHFFFAOYSA-N
XLogP2.58
TPSA157.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 118721402) is 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is N#Cc1cn(-c2nc3ccc(S(N)(=O)=O)cc3s2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DTJCQDJRCNKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O4S2/c18-8-11-9-22(21-16(11)10-1-3-12(4-2-10)23(24)25)17-20-14-6-5-13(29(19,26)27)7-15(14)28-17/h1-7,9H,(H2,19,26,27).
What are the key properties of 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 426.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(4-nitrophenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 118721402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).