3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide

C18H18ClN3OS2 — CID 7600122

IUPAC3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
SMILESCc1cc(C)c2sc(NNC(=O)CCSc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C18H18ClN3OS2/c1-11-9-12(2)17-15(10-11)20-18(25-17)22-21-16(23)7-8-24-14-5-3-13(19)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyDXJGBWUDBFIISF-UHFFFAOYSA-N
MW391.95 g/mol
LogP5.19
Rot. Bonds6

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

3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide (PubChem CID 7600122) has the molecular formula C18H18ClN3OS2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
PubChem CID7600122
Molecular FormulaC18H18ClN3OS2
Molecular Weight391.95 g/mol
Exact Mass391.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide
SMILESCc1cc(C)c2sc(NNC(=O)CCSc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C18H18ClN3OS2/c1-11-9-12(2)17-15(10-11)20-18(25-17)22-21-16(23)7-8-24-14-5-3-13(19)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyDXJGBWUDBFIISF-UHFFFAOYSA-N
XLogP5.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.95
LogP ≤ 55.19
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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545480
2-(4-chlorophenyl)sulfonyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600120
N'-(6-butyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanehydrazide
CID 43953451
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320662
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937859
2-(4-chlorophenyl)sulfanyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600488
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethoxybenzohydrazide
CID 7105680
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetohydrazide
CID 7600108
3-(4-chlorophenyl)sulfanyl-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 17257510
N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carbohydrazide
CID 7105678
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanehydrazide
CID 7600262
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide (CID 7600122) is 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide is Cc1cc(C)c2sc(NNC(=O)CCSc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide?
The InChIKey is DXJGBWUDBFIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS2/c1-11-9-12(2)17-15(10-11)20-18(25-17)22-21-16(23)7-8-24-14-5-3-13(19)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide?
3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide has a molecular weight of 391.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N'-(5,7-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide is sourced from PubChem (CID 7600122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).