(E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one

C24H18N4O4S — CID 70933005

About (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one

(E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 70933005) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
• PubChem CID: 70933005
• Molecular Formula: C24H18N4O4S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.10
• IUPAC Name: (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
• SMILES: Cc1cn2c(/C=C/C(=O)c3c[nH]c4ccccc34)c(-c3ccc(CO)c([N+](=O)[O-])c3)nc2s1
• InChI: InChI=1S/C24H18N4O4S/c1-14-12-27-20(8-9-22(30)18-11-25-19-5-3-2-4-17(18)19)23(26-24(27)33-14)15-6-7-16(13-29)21(10-15)28(31)32/h2-12,25,29H,13H2,1H3/b9-8+
• InChIKey: RYGOLRZMRMAVKP-CMDGGOBGSA-N
• XLogP: 5.15
• TPSA: 113.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one (CID 70933005) is (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one is Cc1cn2c(/C=C/C(=O)c3c[nH]c4ccccc34)c(-c3ccc(CO)c([N+](=O)[O-])c3)nc2s1.

What is the InChIKey of (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?

The InChIKey is RYGOLRZMRMAVKP-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-14-12-27-20(8-9-22(30)18-11-25-19-5-3-2-4-17(18)19)23(26-24(27)33-14)15-6-7-16(13-29)21(10-15)28(31)32/h2-12,25,29H,13H2,1H3/b9-8+.

What are the key properties of (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?

(E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 458.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[4-(hydroxymethyl)-3-nitrophenyl]-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 70933005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).