2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C19H17ClN2OS2 — CID 42523506

IUPAC2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2OS2/c1-2-10-22-16-9-8-15(20)11-17(16)25-19(22)21-18(23)13-24-12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2/b21-19-
InChIKeyAEXPLOURLIABDE-VZCXRCSSSA-N
MW388.95 g/mol
LogP4.90
Rot. Bonds6

About 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 42523506) has the molecular formula C19H17ClN2OS2 and a molecular weight of 388.95 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID42523506
Molecular FormulaC19H17ClN2OS2
Molecular Weight388.95 g/mol
Exact Mass388.05
IUPAC Name2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClN2OS2/c1-2-10-22-16-9-8-15(20)11-17(16)25-19(22)21-18(23)13-24-12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2/b21-19-
InChIKeyAEXPLOURLIABDE-VZCXRCSSSA-N
XLogP4.90
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523511
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
2-acetylsulfonyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 5130295
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40951814
4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523559
(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7935153
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3420141
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4082690
methyl 2-[[2-[2-[(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4652618

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 42523506) is 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is AEXPLOURLIABDE-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2OS2/c1-2-10-22-16-9-8-15(20)11-17(16)25-19(22)21-18(23)13-24-12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2/b21-19-.
What are the key properties of 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 388.95 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 42523506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).