methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C17H14N4O7S3 — CID 43939592

About methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939592) has the molecular formula C17H14N4O7S3 and a molecular weight of 482.52 g/mol. Its IUPAC name is methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43939592
• Molecular Formula: C17H14N4O7S3
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.00
• IUPAC Name: methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C17H14N4O7S3/c1-28-16(23)9-20-12-5-4-11(31(18,26)27)8-13(12)30-17(20)19-14(22)6-2-10-3-7-15(29-10)21(24)25/h2-8H,9H2,1H3,(H2,18,26,27)/b6-2-,19-17-
• InChIKey: FGTBPPMNWHCDLU-TUSVJKFCSA-N
• XLogP: 1.63
• TPSA: 163.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 43939592) is methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FGTBPPMNWHCDLU-TUSVJKFCSA-N. The full InChI is InChI=1S/C17H14N4O7S3/c1-28-16(23)9-20-12-5-4-11(31(18,26)27)8-13(12)30-17(20)19-14(22)6-2-10-3-7-15(29-10)21(24)25/h2-8H,9H2,1H3,(H2,18,26,27)/b6-2-,19-17-.

What are the key properties of methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 482.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).