(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide

C21H21ClN2OS2 — CID 30680558

About (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 30680558) has the molecular formula C21H21ClN2OS2 and a molecular weight of 417.00 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
• PubChem CID: 30680558
• Molecular Formula: C21H21ClN2OS2
• Molecular Weight: 417.00 g/mol
• Exact Mass: 416.08
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
• SMILES: CSCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C21H21ClN2OS2/c1-14-12-15(2)20-18(13-14)24(10-11-26-3)21(27-20)23-19(25)9-8-16-6-4-5-7-17(16)22/h4-9,12-13H,10-11H2,1-3H3/b9-8+,23-21-
• InChIKey: HYEMNXKCJLPJTC-RYJRFVJXSA-N
• XLogP: 5.48
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 30680558) is (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide is CSCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2c(C)cc(C)cc21.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?

The InChIKey is HYEMNXKCJLPJTC-RYJRFVJXSA-N. The full InChI is InChI=1S/C21H21ClN2OS2/c1-14-12-15(2)20-18(13-14)24(10-11-26-3)21(27-20)23-19(25)9-8-16-6-4-5-7-17(16)22/h4-9,12-13H,10-11H2,1-3H3/b9-8+,23-21-.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 417.00 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 30680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).