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

C17H16FN3O3S2 — CID 7600108

IUPACN'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
SMILESCc1cc(C)c2sc(NNC(=O)CS(=O)(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H16FN3O3S2/c1-10-7-11(2)16-14(8-10)19-17(25-16)21-20-15(22)9-26(23,24)13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyVAKPKDWIHKPYKG-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.97
Rot. Bonds5

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

N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide (PubChem CID 7600108) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide.

Molecular Properties

Compound NameN'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
PubChem CID7600108
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC NameN'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
SMILESCc1cc(C)c2sc(NNC(=O)CS(=O)(=O)c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H16FN3O3S2/c1-10-7-11(2)16-14(8-10)19-17(25-16)21-20-15(22)9-26(23,24)13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyVAKPKDWIHKPYKG-UHFFFAOYSA-N
XLogP2.97
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.97
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

2-(4-chlorophenyl)sulfonyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600120
N'-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600527
N'-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600565
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
CID 7600129
4-[[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 18553500
N'-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetohydrazide
CID 7600433
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7192604
2-(4-fluorophenyl)sulfonyl-N'-(4-methylquinolin-2-yl)acetohydrazide
CID 7600170
N'-(4-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 43953357
3-(4-fluorophenyl)sulfonyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600479
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethoxybenzohydrazide
CID 7105680
3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600122

Frequently Asked Questions

What is the IUPAC name of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
The IUPAC name of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide (CID 7600108) is N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide.
What is the SMILES notation for N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
The canonical SMILES for N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide is Cc1cc(C)c2sc(NNC(=O)CS(=O)(=O)c3ccc(F)cc3)nc2c1.
What is the InChIKey of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
The InChIKey is VAKPKDWIHKPYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c1-10-7-11(2)16-14(8-10)19-17(25-16)21-20-15(22)9-26(23,24)13-5-3-12(18)4-6-13/h3-8H,9H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide?
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide has a molecular weight of 393.47 g/mol, XLogP of 2.97, 5 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)-2-(4-fluorophenyl)sulfonylacetohydrazide is sourced from PubChem (CID 7600108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).