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

C25H23ClFN3O5S — CID 118115300

IUPAC4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide
SMILESCOc1cc(/C=c2\sc3nc(-c4ccc(C(=O)N(C)CCOCCF)cc4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C25H23ClFN3O5S/c1-29(8-10-35-9-7-27)23(32)17-5-3-16(4-6-17)19-14-30-24(33)21(36-25(30)28-19)13-15-11-18(26)22(31)20(12-15)34-2/h3-6,11-14,31H,7-10H2,1-2H3/b21-13-
InChIKeyYKFVNTFZGQLFGJ-BKUYFWCQSA-N
MW531.99 g/mol
LogP3.40
Rot. Bonds9

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

4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide (PubChem CID 118115300) has the molecular formula C25H23ClFN3O5S and a molecular weight of 531.99 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide
PubChem CID118115300
Molecular FormulaC25H23ClFN3O5S
Molecular Weight531.99 g/mol
Exact Mass531.10
IUPAC Name4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide
SMILESCOc1cc(/C=c2\sc3nc(-c4ccc(C(=O)N(C)CCOCCF)cc4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C25H23ClFN3O5S/c1-29(8-10-35-9-7-27)23(32)17-5-3-16(4-6-17)19-14-30-24(33)21(36-25(30)28-19)13-15-11-18(26)22(31)20(12-15)34-2/h3-6,11-14,31H,7-10H2,1-2H3/b21-13-
InChIKeyYKFVNTFZGQLFGJ-BKUYFWCQSA-N
XLogP3.40
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide with MolForge

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Related Compounds

(2Z)-6-(3-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73297137
(2Z)-6-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73296378
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-one
CID 73296809
(2Z)-6-(4-chlorophenyl)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73296810
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
CID 73297139
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[3-fluoro-4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
CID 73294717
(2Z)-6-(3-chlorophenyl)-2-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73294884
2-[1-(3-fluoro-4-hydroxy-5-methoxy-phenyl)-meth-(Z)-ylidene]-6-phenyl-imidazo[2,1-b]thiazol-3-one
CID 73295048
2-[1-(3-Chloro-4-hydroxy-5-methoxy-phenyl)-meth-(Z)-ylidene]-6-(3,5-difluoro-phenyl)-imidazo[2,1-b]thiazol-3-one
CID 73295222
2-[1-(3-Chloro-4-hydroxy-5-methoxy-phenyl)-meth-(Z)-ylidene]-6-(2-fluoro-phenyl)-imidazo[2,1-b]thiazol-3-one
CID 73295226
2-[1-(3-Chloro-4-hydroxy-5-methoxy-phenyl)-meth-(Z)-ylidene]-6-(2,5-difluoro-phenyl)-imidazo[2,1-b]thiazol-3-one
CID 73295397
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-one
CID 73295398

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide (CID 118115300) is 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide is COc1cc(/C=c2\sc3nc(-c4ccc(C(=O)N(C)CCOCCF)cc4)cn3c2=O)cc(Cl)c1O.
What is the InChIKey of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide?
The InChIKey is YKFVNTFZGQLFGJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H23ClFN3O5S/c1-29(8-10-35-9-7-27)23(32)17-5-3-16(4-6-17)19-14-30-24(33)21(36-25(30)28-19)13-15-11-18(26)22(31)20(12-15)34-2/h3-6,11-14,31H,7-10H2,1-2H3/b21-13-.
What are the key properties of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide?
4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide has a molecular weight of 531.99 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-[2-(2-fluoroethoxy)ethyl]-N-methylbenzamide is sourced from PubChem (CID 118115300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).