ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C19H19ClN2O3S2 — CID 41340654

About ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41340654) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41340654
• Molecular Formula: C19H19ClN2O3S2
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.05
• IUPAC Name: ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C19H19ClN2O3S2/c1-4-25-17(24)10-22-14-8-11(2)7-12(3)18(14)27-19(22)21-16(23)9-13-5-6-15(20)26-13/h5-8H,4,9-10H2,1-3H3/b21-19-
• InChIKey: CXFMQOVQVLSHNJ-VZCXRCSSSA-N
• XLogP: 4.27
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41340654) is ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2c(C)cc(C)cc21.

What is the InChIKey of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is CXFMQOVQVLSHNJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-4-25-17(24)10-22-14-8-11(2)7-12(3)18(14)27-19(22)21-16(23)9-13-5-6-15(20)26-13/h5-8H,4,9-10H2,1-3H3/b21-19-.

What are the key properties of ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 422.96 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41340654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).