methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C21H15N3O5S — CID 3470009

About methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3470009) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3470009
• Molecular Formula: C21H15N3O5S
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.07
• IUPAC Name: methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C21H15N3O5S/c1-3-11-23-17-9-8-15(20(26)29-2)13-18(17)30-21(23)22-19(25)10-7-14-5-4-6-16(12-14)24(27)28/h1,4-10,12-13H,11H2,2H3/b10-7?,22-21-
• InChIKey: PQUIGDFPAHJHOG-WEPXJMHZSA-N
• XLogP: 3.17
• TPSA: 103.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 3470009) is methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is PQUIGDFPAHJHOG-WEPXJMHZSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-3-11-23-17-9-8-15(20(26)29-2)13-18(17)30-21(23)22-19(25)10-7-14-5-4-6-16(12-14)24(27)28/h1,4-10,12-13H,11H2,2H3/b10-7?,22-21-.

What are the key properties of methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3470009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).