N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide

C17H17N3O3S2 — CID 7600129

IUPACN'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
SMILESCc1cc(C)c2sc(NNC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C17H17N3O3S2/c1-10-8-11(2)15-14(9-10)18-17(24-15)20-19-16(21)12-4-6-13(7-5-12)25(3,22)23/h4-9H,1-3H3,(H,18,20)(H,19,21)
InChIKeyVGPDDZPADXRYPH-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.07
Rot. Bonds4

About N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide

N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide (PubChem CID 7600129) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
PubChem CID7600129
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
SMILESCc1cc(C)c2sc(NNC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C17H17N3O3S2/c1-10-8-11(2)15-14(9-10)18-17(24-15)20-19-16(21)12-4-6-13(7-5-12)25(3,22)23/h4-9H,1-3H3,(H,18,20)(H,19,21)
InChIKeyVGPDDZPADXRYPH-UHFFFAOYSA-N
XLogP3.07
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 18553500
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 16825115
N'-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
CID 43953395
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600108
2-(4-chlorophenyl)sulfonyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600120
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carbohydrazide
CID 7105678
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carbohydrazide
CID 43953231
4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4073267
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7192604
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethoxybenzohydrazide
CID 7105680
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192914
4-cyano-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 2150716

Frequently Asked Questions

What is the IUPAC name of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide?
The IUPAC name of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide (CID 7600129) is N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide.
What is the SMILES notation for N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide?
The canonical SMILES for N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide is Cc1cc(C)c2sc(NNC(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1.
What is the InChIKey of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide?
The InChIKey is VGPDDZPADXRYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-10-8-11(2)15-14(9-10)18-17(24-15)20-19-16(21)12-4-6-13(7-5-12)25(3,22)23/h4-9H,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide?
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide has a molecular weight of 375.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide is sourced from PubChem (CID 7600129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).