4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid

C28H29N3O6S — CID 23512093

IUPAC4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2CSCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H29N3O6S/c1-18-5-3-4-6-23(18)29-28(35)30-24-12-7-19(13-25(24)36-2)14-26(32)31-17-38-16-21(31)15-37-22-10-8-20(9-11-22)27(33)34/h3-13,21H,14-17H2,1-2H3,(H,33,34)(H2,29,30,35)
InChIKeyZJDXNWQTMATKMQ-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.87
Rot. Bonds9

About 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid

4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid (PubChem CID 23512093) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
PubChem CID23512093
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
SMILESCOc1cc(CC(=O)N2CSCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H29N3O6S/c1-18-5-3-4-6-23(18)29-28(35)30-24-12-7-19(13-25(24)36-2)14-26(32)31-17-38-16-21(31)15-37-22-10-8-20(9-11-22)27(33)34/h3-13,21H,14-17H2,1-2H3,(H,33,34)(H2,29,30,35)
InChIKeyZJDXNWQTMATKMQ-UHFFFAOYSA-N
XLogP4.87
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23647828
3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512516
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512165
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 159277020
2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 142658213

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid (CID 23512093) is 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid is COc1cc(CC(=O)N2CSCC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid?
The InChIKey is ZJDXNWQTMATKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-18-5-3-4-6-23(18)29-28(35)30-24-12-7-19(13-25(24)36-2)14-26(32)31-17-38-16-21(31)15-37-22-10-8-20(9-11-22)27(33)34/h3-13,21H,14-17H2,1-2H3,(H,33,34)(H2,29,30,35).
What are the key properties of 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid?
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid has a molecular weight of 535.62 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 23512093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).