N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide

C14H13N3O2S2 — CID 175368644

IUPACN'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide
SMILESCc1ccc(NNS(=O)(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C14H13N3O2S2/c1-10-6-8-11(9-7-10)16-17-21(18,19)14-15-12-4-2-3-5-13(12)20-14/h2-9,16-17H,1H3
InChIKeyDWHCGVORMIUDQQ-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.91
Rot. Bonds4

About N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide

N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide (PubChem CID 175368644) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide
PubChem CID175368644
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide
SMILESCc1ccc(NNS(=O)(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C14H13N3O2S2/c1-10-6-8-11(9-7-10)16-17-21(18,19)14-15-12-4-2-3-5-13(12)20-14/h2-9,16-17H,1H3
InChIKeyDWHCGVORMIUDQQ-UHFFFAOYSA-N
XLogP2.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
N-(diphosphanyl)-1,3-benzothiazole-2-sulfonamide
CID 59552462
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
N-(2-amino-2-hydroxyethyl)-1,3-benzothiazole-2-sulfonamide
CID 19894858
N-phenylmethoxy-1,3-benzothiazole-2-sulfonamide
CID 69015020
N-piperidin-4-yl-1,3-benzothiazole-2-sulfonamide
CID 71645908
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide
CID 88741387
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide?
The IUPAC name of N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide (CID 175368644) is N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide.
What is the SMILES notation for N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide?
The canonical SMILES for N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide is Cc1ccc(NNS(=O)(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide?
The InChIKey is DWHCGVORMIUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-10-6-8-11(9-7-10)16-17-21(18,19)14-15-12-4-2-3-5-13(12)20-14/h2-9,16-17H,1H3.
What are the key properties of N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide?
N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide has a molecular weight of 319.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-1,3-benzothiazole-2-sulfonohydrazide is sourced from PubChem (CID 175368644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).