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

C18H18FN3OS2 — CID 7600262

IUPACN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide
SMILESCc1ccc2sc(NNC(=O)CCSc3ccc(F)cc3)nc2c1C
InChIInChI=1S/C18H18FN3OS2/c1-11-3-8-15-17(12(11)2)20-18(25-15)22-21-16(23)9-10-24-14-6-4-13(19)5-7-14/h3-8H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyGMMVDAJOACTGLQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.68
Rot. Bonds6

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

N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide (PubChem CID 7600262) has the molecular formula C18H18FN3OS2 and a molecular weight of 375.49 g/mol. Its IUPAC name is N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide.

Molecular Properties

Compound NameN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide
PubChem CID7600262
Molecular FormulaC18H18FN3OS2
Molecular Weight375.49 g/mol
Exact Mass375.09
IUPAC NameN'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide
SMILESCc1ccc2sc(NNC(=O)CCSc3ccc(F)cc3)nc2c1C
InChIInChI=1S/C18H18FN3OS2/c1-11-3-8-15-17(12(11)2)20-18(25-15)22-21-16(23)9-10-24-14-6-4-13(19)5-7-14/h3-8H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyGMMVDAJOACTGLQ-UHFFFAOYSA-N
XLogP4.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.68
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

N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide
CID 4248363
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026598
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546262
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
CID 7600122
[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]thiourea
CID 30032207
3-(4-fluorophenyl)sulfanyl-N'-phenylpropanehydrazide
CID 102604414
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
CID 43953418
2-(4-fluorophenyl)sulfanyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600474
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659

Frequently Asked Questions

What is the IUPAC name of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide?
The IUPAC name of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide (CID 7600262) is N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide.
What is the SMILES notation for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide?
The canonical SMILES for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide is Cc1ccc2sc(NNC(=O)CCSc3ccc(F)cc3)nc2c1C.
What is the InChIKey of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide?
The InChIKey is GMMVDAJOACTGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS2/c1-11-3-8-15-17(12(11)2)20-18(25-15)22-21-16(23)9-10-24-14-6-4-13(19)5-7-14/h3-8H,9-10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide?
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide has a molecular weight of 375.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide is sourced from PubChem (CID 7600262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).