3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide

C23H18ClN3O4S — CID 123948103

About 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide

3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide (PubChem CID 123948103) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide
• PubChem CID: 123948103
• Molecular Formula: C23H18ClN3O4S
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.07
• IUPAC Name: 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide
• SMILES: C=CCNC(=O)c1cccc(-c2cn3c(=O)c(=Cc4cc(Cl)c(O)c(OC)c4)sc3n2)c1
• InChI: InChI=1S/C23H18ClN3O4S/c1-3-7-25-21(29)15-6-4-5-14(11-15)17-12-27-22(30)19(32-23(27)26-17)10-13-8-16(24)20(28)18(9-13)31-2/h3-6,8-12,28H,1,7H2,2H3,(H,25,29)
• InChIKey: BTVFLARZDYHOHL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide?

The IUPAC name of 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide (CID 123948103) is 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide.

What is the SMILES notation for 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide?

The canonical SMILES for 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(-c2cn3c(=O)c(=Cc4cc(Cl)c(O)c(OC)c4)sc3n2)c1.

What is the InChIKey of 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide?

The InChIKey is BTVFLARZDYHOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-3-7-25-21(29)15-6-4-5-14(11-15)17-12-27-22(30)19(32-23(27)26-17)10-13-8-16(24)20(28)18(9-13)31-2/h3-6,8-12,28H,1,7H2,2H3,(H,25,29).

What are the key properties of 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide?

3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide has a molecular weight of 467.93 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 123948103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).