N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride

C46H39ClN10O7S2 — CID 159394126

About N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride

N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride (PubChem CID 159394126) has the molecular formula C46H39ClN10O7S2 and a molecular weight of 943.47 g/mol. Its IUPAC name is N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride
• PubChem CID: 159394126
• Molecular Formula: C46H39ClN10O7S2
• Molecular Weight: 943.47 g/mol
• Exact Mass: 942.21
• IUPAC Name: N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1
• InChI: InChI=1S/C21H17N5O3S.C21H15N5O3S.C3H3ClO.CH4/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-2-3(4)5;/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);2H,1H2;1H4
• InChIKey: LMMOJBKQFMESNI-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 232.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.47
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride?

The IUPAC name of N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride (CID 159394126) is N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride.

What is the SMILES notation for N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride?

The canonical SMILES for N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(C=O)ccc32)c1.C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CO)ccc32)c1.

What is the InChIKey of N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride?

The InChIKey is LMMOJBKQFMESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S.C21H15N5O3S.C3H3ClO.CH4/c2*1-2-19(28)23-14-4-3-5-15(11-14)26-17-7-6-13(12-27)10-16(17)24-21(26)25-20(29)18-8-9-22-30-18;1-2-3(4)5;/h2-11,27H,1,12H2,(H,23,28)(H,24,25,29);2-12H,1H2,(H,23,28)(H,24,25,29);2H,1H2;1H4.

What are the key properties of N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride?

N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride has a molecular weight of 943.47 g/mol, XLogP of 8.60, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-formyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;N-[5-(hydroxymethyl)-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159394126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).