methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C26H28N4O9S2 — CID 3441596

About methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3441596) has the molecular formula C26H28N4O9S2 and a molecular weight of 604.66 g/mol. Its IUPAC name is methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3441596
• Molecular Formula: C26H28N4O9S2
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.13
• IUPAC Name: methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(C(=O)OC)ccc4n3CC(=O)OC)cc2)CC1
• InChI: InChI=1S/C26H28N4O9S2/c1-4-39-26(34)28-11-13-29(14-12-28)41(35,36)19-8-5-17(6-9-19)23(32)27-25-30(16-22(31)37-2)20-10-7-18(24(33)38-3)15-21(20)40-25/h5-10,15H,4,11-14,16H2,1-3H3/b27-25-
• InChIKey: KXCRSCJJOIMMKV-RFBIWTDZSA-N
• XLogP: 1.87
• TPSA: 153.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 3441596) is methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(C(=O)OC)ccc4n3CC(=O)OC)cc2)CC1.

What is the InChIKey of methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is KXCRSCJJOIMMKV-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H28N4O9S2/c1-4-39-26(34)28-11-13-29(14-12-28)41(35,36)19-8-5-17(6-9-19)23(32)27-25-30(16-22(31)37-2)20-10-7-18(24(33)38-3)15-21(20)40-25/h5-10,15H,4,11-14,16H2,1-3H3/b27-25-.

What are the key properties of methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 604.66 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3441596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).