2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C18H16Cl2N2O2S2 — CID 41124888

About 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41124888) has the molecular formula C18H16Cl2N2O2S2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 41124888
• Molecular Formula: C18H16Cl2N2O2S2
• Molecular Weight: 427.38 g/mol
• Exact Mass: 426.00
• IUPAC Name: 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)cc1Cl)n2CCSC
• InChI: InChI=1S/C18H16Cl2N2O2S2/c1-24-12-4-6-15-16(10-12)26-18(22(15)7-8-25-2)21-17(23)13-5-3-11(19)9-14(13)20/h3-6,9-10H,7-8H2,1-2H3/b21-18-
• InChIKey: NECJJKGWMWWFKH-UZYVYHOESA-N
• XLogP: 5.12
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 41124888) is 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)cc1Cl)n2CCSC.

What is the InChIKey of 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is NECJJKGWMWWFKH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S2/c1-24-12-4-6-15-16(10-12)26-18(22(15)7-8-25-2)21-17(23)13-5-3-11(19)9-14(13)20/h3-6,9-10H,7-8H2,1-2H3/b21-18-.

What are the key properties of 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?

2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 427.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41124888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).