N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide

C19H16Cl2N2OS2 — CID 43944664

IUPACN-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
SMILESC=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H16Cl2N2OS2/c1-2-9-23-18-15(21)11-13(20)12-16(18)26-19(23)22-17(24)8-10-25-14-6-4-3-5-7-14/h2-7,11-12H,1,8-10H2/b22-19-
InChIKeyIACSPMZHQSSJDT-QOCHGBHMSA-N
MW423.39 g/mol
LogP5.81
Rot. Bonds6

About N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide

N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide (PubChem CID 43944664) has the molecular formula C19H16Cl2N2OS2 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
PubChem CID43944664
Molecular FormulaC19H16Cl2N2OS2
Molecular Weight423.39 g/mol
Exact Mass422.01
IUPAC NameN-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
SMILESC=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H16Cl2N2OS2/c1-2-9-23-18-15(21)11-13(20)12-16(18)26-19(23)22-17(24)8-10-25-14-6-4-3-5-7-14/h2-7,11-12H,1,8-10H2/b22-19-
InChIKeyIACSPMZHQSSJDT-QOCHGBHMSA-N
XLogP5.81
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40694778
ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5076205
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 121037988
N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944761
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 43944704
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 43944054
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43944396
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40886250
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43944209
methyl 2-[4,6-dichloro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41205021
N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
CID 40951779

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide (CID 43944664) is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide is C=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
The InChIKey is IACSPMZHQSSJDT-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS2/c1-2-9-23-18-15(21)11-13(20)12-16(18)26-19(23)22-17(24)8-10-25-14-6-4-3-5-7-14/h2-7,11-12H,1,8-10H2/b22-19-.
What are the key properties of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide has a molecular weight of 423.39 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 43944664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).