4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid

C27H20FN3O4S — CID 139528045

IUPAC4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O
InChIInChI=1S/C27H20FN3O4S/c1-15-2-9-20(28)13-21(15)23(24(32)30-27-29-10-11-36-27)31-14-19-8-7-18(12-22(19)25(31)33)16-3-5-17(6-4-16)26(34)35/h2-13,23H,14H2,1H3,(H,34,35)(H,29,30,32)
InChIKeyUKEJNLPJTRYOIZ-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.29
Rot. Bonds6

About 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid

4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid (PubChem CID 139528045) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
PubChem CID139528045
Molecular FormulaC27H20FN3O4S
Molecular Weight501.54 g/mol
Exact Mass501.12
IUPAC Name4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
SMILESCc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O
InChIInChI=1S/C27H20FN3O4S/c1-15-2-9-20(28)13-21(15)23(24(32)30-27-29-10-11-36-27)31-14-19-8-7-18(12-22(19)25(31)33)16-3-5-17(6-4-16)26(34)35/h2-13,23H,14H2,1H3,(H,34,35)(H,29,30,32)
InChIKeyUKEJNLPJTRYOIZ-UHFFFAOYSA-N
XLogP5.29
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid (CID 139528045) is 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid is Cc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O.
What is the InChIKey of 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?
The InChIKey is UKEJNLPJTRYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c1-15-2-9-20(28)13-21(15)23(24(32)30-27-29-10-11-36-27)31-14-19-8-7-18(12-22(19)25(31)33)16-3-5-17(6-4-16)26(34)35/h2-13,23H,14H2,1H3,(H,34,35)(H,29,30,32).
What are the key properties of 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid?
4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid has a molecular weight of 501.54 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-fluoro-2-methylphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 139528045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).