3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide

C20H19ClN2O3S3 — CID 74748209

IUPAC3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCSCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H19ClN2O3S3/c1-27-12-11-23-17-9-8-15(29(2,25)26)13-18(17)28-20(23)22-19(24)10-7-14-5-3-4-6-16(14)21/h3-10,13H,11-12H2,1-2H3/b10-7?,22-20-
InChIKeyXZOLGVFRFFICEX-NKZICBIHSA-N
MW467.04 g/mol
LogP4.26
Rot. Bonds6

About 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide

3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 74748209) has the molecular formula C20H19ClN2O3S3 and a molecular weight of 467.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
PubChem CID74748209
Molecular FormulaC20H19ClN2O3S3
Molecular Weight467.04 g/mol
Exact Mass466.02
IUPAC Name3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCSCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H19ClN2O3S3/c1-27-12-11-23-17-9-8-15(29(2,25)26)13-18(17)28-20(23)22-19(24)10-7-14-5-3-4-6-16(14)21/h3-10,13H,11-12H2,1-2H3/b10-7?,22-20-
InChIKeyXZOLGVFRFFICEX-NKZICBIHSA-N
XLogP4.26
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 30680558
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 41125539
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4655146
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125515
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 74748209) is 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide is CSCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The InChIKey is XZOLGVFRFFICEX-NKZICBIHSA-N. The full InChI is InChI=1S/C20H19ClN2O3S3/c1-27-12-11-23-17-9-8-15(29(2,25)26)13-18(17)28-20(23)22-19(24)10-7-14-5-3-4-6-16(14)21/h3-10,13H,11-12H2,1-2H3/b10-7?,22-20-.
What are the key properties of 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 467.04 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 74748209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).