4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C28H24ClN3O3S — CID 133158849

IUPAC4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCC(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
InChIInChI=1S/C28H24ClN3O3S/c1-16(2)17-6-9-19(10-7-17)32-26(25(31-28(32)36)22-5-3-4-14-30-22)24-13-12-23(35-24)20-15-18(27(33)34)8-11-21(20)29/h3-16,25-26H,1-2H3,(H,31,36)(H,33,34)
InChIKeyVPRXJEQVVZUFDD-UHFFFAOYSA-N
MW518.04 g/mol
LogP6.99
Rot. Bonds6

About 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133158849) has the molecular formula C28H24ClN3O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
PubChem CID133158849
Molecular FormulaC28H24ClN3O3S
Molecular Weight518.04 g/mol
Exact Mass517.12
IUPAC Name4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
SMILESCC(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
InChIInChI=1S/C28H24ClN3O3S/c1-16(2)17-6-9-19(10-7-17)32-26(25(31-28(32)36)22-5-3-4-14-30-22)24-13-12-23(35-24)20-15-18(27(33)34)8-11-21(20)29/h3-16,25-26H,1-2H3,(H,31,36)(H,33,34)
InChIKeyVPRXJEQVVZUFDD-UHFFFAOYSA-N
XLogP6.99
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[5-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133157443
4-chloro-3-[5-[3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133241836
4-chloro-3-[5-[3-[4-(4-nitrophenyl)sulfanylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 133178120
4-chloro-3-[5-[(4S,5R)-3-[4-[(2-phenoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100539874
3-[5-[(4R,5R)-3-(3-acetamido-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid
CID 100595665
4-chloro-3-[5-[(4S,5R)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100558844
4-chloro-3-[5-[(4S,5R)-3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100565204
5-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-(4-propan-2-ylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158850
methyl 2-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133182163
4-[5-[3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 133242693
4-[5-[(4S,5R)-3-[3-chloro-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
CID 100552431
3-[5-[(4R,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-4-chlorobenzoic acid
CID 100663357

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133158849) is 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is CC(C)c1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1.
What is the InChIKey of 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
The InChIKey is VPRXJEQVVZUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3S/c1-16(2)17-6-9-19(10-7-17)32-26(25(31-28(32)36)22-5-3-4-14-30-22)24-13-12-23(35-24)20-15-18(27(33)34)8-11-21(20)29/h3-16,25-26H,1-2H3,(H,31,36)(H,33,34).
What are the key properties of 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 518.04 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[3-(4-propan-2-ylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133158849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).