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

C23H19ClFN3O4S — CID 73296379

IUPAC3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide
SMILESCOc1cc(/C=c2\sc3nc(-c4cccc(C(=O)N(C)CCF)c4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C23H19ClFN3O4S/c1-27(7-6-25)21(30)15-5-3-4-14(11-15)17-12-28-22(31)19(33-23(28)26-17)10-13-8-16(24)20(29)18(9-13)32-2/h3-5,8-12,29H,6-7H2,1-2H3/b19-10-
InChIKeyYMDMDFRGADCWFY-GRSHGNNSSA-N
MW487.94 g/mol
LogP3.38
Rot. Bonds6

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

3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide (PubChem CID 73296379) has the molecular formula C23H19ClFN3O4S and a molecular weight of 487.94 g/mol. Its IUPAC name is 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide
PubChem CID73296379
Molecular FormulaC23H19ClFN3O4S
Molecular Weight487.94 g/mol
Exact Mass487.08
IUPAC Name3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide
SMILESCOc1cc(/C=c2\sc3nc(-c4cccc(C(=O)N(C)CCF)c4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C23H19ClFN3O4S/c1-27(7-6-25)21(30)15-5-3-4-14(11-15)17-12-28-22(31)19(33-23(28)26-17)10-13-8-16(24)20(29)18(9-13)32-2/h3-5,8-12,29H,6-7H2,1-2H3/b19-10-
InChIKeyYMDMDFRGADCWFY-GRSHGNNSSA-N
XLogP3.38
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide?
The IUPAC name of 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide (CID 73296379) is 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide?
The canonical SMILES for 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide is COc1cc(/C=c2\sc3nc(-c4cccc(C(=O)N(C)CCF)c4)cn3c2=O)cc(Cl)c1O.
What is the InChIKey of 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide?
The InChIKey is YMDMDFRGADCWFY-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H19ClFN3O4S/c1-27(7-6-25)21(30)15-5-3-4-14(11-15)17-12-28-22(31)19(33-23(28)26-17)10-13-8-16(24)20(29)18(9-13)32-2/h3-5,8-12,29H,6-7H2,1-2H3/b19-10-.
What are the key properties of 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide?
3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide has a molecular weight of 487.94 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-(2-fluoroethyl)-N-methylbenzamide is sourced from PubChem (CID 73296379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).