methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C27H25N3O5S2 — CID 43942334

About methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942334) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942334
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C27H25N3O5S2/c1-17-14-18(2)25-23(15-17)29(16-24(31)35-3)27(36-25)28-26(32)20-8-10-21(11-9-20)37(33,34)30-13-12-19-6-4-5-7-22(19)30/h4-11,14-15H,12-13,16H2,1-3H3/b28-27-
• InChIKey: INDQXDQFPATUAJ-DQSJHHFOSA-N
• XLogP: 3.99
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43942334) is methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c(C)cc(C)cc21.

What is the InChIKey of methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is INDQXDQFPATUAJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-17-14-18(2)25-23(15-17)29(16-24(31)35-3)27(36-25)28-26(32)20-8-10-21(11-9-20)37(33,34)30-13-12-19-6-4-5-7-22(19)30/h4-11,14-15H,12-13,16H2,1-3H3/b28-27-.

What are the key properties of methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 535.65 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).