ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

C25H27Cl2N3O5S2 — CID 43941608

About ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941608) has the molecular formula C25H27Cl2N3O5S2 and a molecular weight of 584.55 g/mol. Its IUPAC name is ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941608
• Molecular Formula: C25H27Cl2N3O5S2
• Molecular Weight: 584.55 g/mol
• Exact Mass: 583.08
• IUPAC Name: ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C25H27Cl2N3O5S2/c1-4-35-21(31)14-30-23-20(10-9-19(26)22(23)27)36-25(30)28-24(32)17-5-7-18(8-6-17)37(33,34)29-12-15(2)11-16(3)13-29/h5-10,15-16H,4,11-14H2,1-3H3/b28-25-
• InChIKey: BHMGWHCBFUAGSR-FVDSYPCUSA-N
• XLogP: 4.98
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941608) is ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2ccc(Cl)c(Cl)c21.

What is the InChIKey of ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is BHMGWHCBFUAGSR-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H27Cl2N3O5S2/c1-4-35-21(31)14-30-23-20(10-9-19(26)22(23)27)36-25(30)28-24(32)17-5-7-18(8-6-17)37(33,34)29-12-15(2)11-16(3)13-29/h5-10,15-16H,4,11-14H2,1-3H3/b28-25-.

What are the key properties of ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 584.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,5-dichloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).