2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one

C25H21ClFN3O4S — CID 123833387

IUPAC2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
SMILESCOc1cc(C=c2sc3nc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C25H21ClFN3O4S/c1-34-20-11-14(10-18(26)22(20)31)12-21-24(33)30-13-19(28-25(30)35-21)15-2-4-16(5-3-15)23(32)29-8-6-17(27)7-9-29/h2-5,10-13,17,31H,6-9H2,1H3
InChIKeyLZSAASAKVMDNGZ-UHFFFAOYSA-N
MW513.98 g/mol
LogP3.91
Rot. Bonds4

About 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one

2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one (PubChem CID 123833387) has the molecular formula C25H21ClFN3O4S and a molecular weight of 513.98 g/mol. Its IUPAC name is 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one.

Molecular Properties

Compound Name2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
PubChem CID123833387
Molecular FormulaC25H21ClFN3O4S
Molecular Weight513.98 g/mol
Exact Mass513.09
IUPAC Name2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
SMILESCOc1cc(C=c2sc3nc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C25H21ClFN3O4S/c1-34-20-11-14(10-18(26)22(20)31)12-21-24(33)30-13-19(28-25(30)35-21)15-2-4-16(5-3-15)23(32)29-8-6-17(27)7-9-29/h2-5,10-13,17,31H,6-9H2,1H3
InChIKeyLZSAASAKVMDNGZ-UHFFFAOYSA-N
XLogP3.91
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid
CID 73295907
(2Z)-6-[4-(3-fluoroazetidine-1-carbonyl)phenyl]-2-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 118115423
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 118115259
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(diethylamino)phenyl]imidazo[2,1-b][1,3]thiazol-3-one
CID 73295739
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
6-(4-chlorophenyl)-2-[[3-(2-fluoroethoxy)-4-hydroxy-5-methoxyphenyl]methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 123322197
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
6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 123247235
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-(2,6-dimethyl-4-pyridinyl)imidazo[2,1-b][1,3]thiazol-3-one
CID 123175285
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 118115577
N-(2-fluoroethoxy)-4-[(2Z)-2-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]-N-methylbenzamide
CID 73296384
(2Z)-2-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-3-one
CID 90040771

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one?
The IUPAC name of 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one (CID 123833387) is 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one.
What is the SMILES notation for 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one?
The canonical SMILES for 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one is COc1cc(C=c2sc3nc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cn3c2=O)cc(Cl)c1O.
What is the InChIKey of 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one?
The InChIKey is LZSAASAKVMDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4S/c1-34-20-11-14(10-18(26)22(20)31)12-21-24(33)30-13-19(28-25(30)35-21)15-2-4-16(5-3-15)23(32)29-8-6-17(27)7-9-29/h2-5,10-13,17,31H,6-9H2,1H3.
What are the key properties of 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one?
2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one has a molecular weight of 513.98 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-6-[4-(4-fluoropiperidine-1-carbonyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-one is sourced from PubChem (CID 123833387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).