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

C18H15N5O3S2 — CID 118721404

IUPAC2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1
InChIInChI=1S/C18H15N5O3S2/c1-11-2-4-12(5-3-11)17-13(9-20-24)10-23(22-17)18-21-15-7-6-14(28(19,25)26)8-16(15)27-18/h2-10,24H,1H3,(H2,19,25,26)/b20-9+
InChIKeyLLPRSLPCGOKYPB-AWQFTUOYSA-N
MW413.48 g/mol
LogP2.91
Rot. Bonds4

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

2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 118721404) has the molecular formula C18H15N5O3S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID118721404
Molecular FormulaC18H15N5O3S2
Molecular Weight413.48 g/mol
Exact Mass413.06
IUPAC Name2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1
InChIInChI=1S/C18H15N5O3S2/c1-11-2-4-12(5-3-11)17-13(9-20-24)10-23(22-17)18-21-15-7-6-14(28(19,25)26)8-16(15)27-18/h2-10,24H,1H3,(H2,19,25,26)/b20-9+
InChIKeyLLPRSLPCGOKYPB-AWQFTUOYSA-N
XLogP2.91
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.91
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-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 118721404) is 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2/C=N/O)cc1.
What is the InChIKey of 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LLPRSLPCGOKYPB-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15N5O3S2/c1-11-2-4-12(5-3-11)17-13(9-20-24)10-23(22-17)18-21-15-7-6-14(28(19,25)26)8-16(15)27-18/h2-10,24H,1H3,(H2,19,25,26)/b20-9+.
What are the key properties of 2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[4-[(E)-hydroxyiminomethyl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 413.48 g/mol, XLogP of 2.91, 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-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 118721404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).