4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid

C19H15ClN2O4S — CID 150858027

IUPAC4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nc(C3CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H15ClN2O4S/c20-13-5-8-16(21-9-13)27-19-15(22-17(26-19)11-1-2-11)10-25-14-6-3-12(4-7-14)18(23)24/h3-9,11H,1-2,10H2,(H,23,24)
InChIKeyKRKJCWKXSGAJKF-UHFFFAOYSA-N
MW402.86 g/mol
LogP5.03
Rot. Bonds7

About 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid (PubChem CID 150858027) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid
PubChem CID150858027
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nc(C3CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H15ClN2O4S/c20-13-5-8-16(21-9-13)27-19-15(22-17(26-19)11-1-2-11)10-25-14-6-3-12(4-7-14)18(23)24/h3-9,11H,1-2,10H2,(H,23,24)
InChIKeyKRKJCWKXSGAJKF-UHFFFAOYSA-N
XLogP5.03
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 54575467
4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide
CID 53494184
methyl 4-[[5-[(6-chloro-3H-azepin-3-yl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoate
CID 163895301
5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 160659725
4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole
CID 54575401
5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
CID 53493257
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43473114
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole
CID 54575521
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
CID 29035627
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
4-[(3-methylquinoxalin-2-yl)methoxy]benzoic acid
CID 4601596

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid (CID 150858027) is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2nc(C3CC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid?
The InChIKey is KRKJCWKXSGAJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c20-13-5-8-16(21-9-13)27-19-15(22-17(26-19)11-1-2-11)10-25-14-6-3-12(4-7-14)18(23)24/h3-9,11H,1-2,10H2,(H,23,24).
What are the key properties of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid?
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid has a molecular weight of 402.86 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 150858027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).