methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C25H22ClN3O5S2 — CID 43942198

About methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942198) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942198
• Molecular Formula: C25H22ClN3O5S2
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.07
• IUPAC Name: methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2ccc(Cl)c(C)c21
• InChI: InChI=1S/C25H22ClN3O5S2/c1-15-8-10-17(11-9-15)36(32,33)28-20-7-5-4-6-18(20)24(31)27-25-29(14-22(30)34-3)23-16(2)19(26)12-13-21(23)35-25/h4-13,28H,14H2,1-3H3/b27-25-
• InChIKey: PIBSWGVLZWBFNU-RFBIWTDZSA-N
• XLogP: 4.69
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43942198) is methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2ccc(Cl)c(C)c21.

What is the InChIKey of methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is PIBSWGVLZWBFNU-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-15-8-10-17(11-9-15)36(32,33)28-20-7-5-4-6-18(20)24(31)27-25-29(14-22(30)34-3)23-16(2)19(26)12-13-21(23)35-25/h4-13,28H,14H2,1-3H3/b27-25-.

What are the key properties of methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 544.05 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).