3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid

C26H21ClN2O5S — CID 165485217

IUPAC3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(Nc1cc(C(=O)N2CSCC2C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21ClN2O5S/c27-21-10-9-15(24(30)29-14-35-13-23(29)25(31)32)11-22(21)28-26(33)34-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,23H,12-14H2,(H,28,33)(H,31,32)
InChIKeyCKFWCTFZUIAVNN-UHFFFAOYSA-N
MW508.98 g/mol
LogP5.30
Rot. Bonds5

About 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid

3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 165485217) has the molecular formula C26H21ClN2O5S and a molecular weight of 508.98 g/mol. Its IUPAC name is 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID165485217
Molecular FormulaC26H21ClN2O5S
Molecular Weight508.98 g/mol
Exact Mass508.09
IUPAC Name3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(Nc1cc(C(=O)N2CSCC2C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21ClN2O5S/c27-21-10-9-15(24(30)29-14-35-13-23(29)25(31)32)11-22(21)28-26(33)34-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,23H,12-14H2,(H,28,33)(H,31,32)
InChIKeyCKFWCTFZUIAVNN-UHFFFAOYSA-N
XLogP5.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 178191937
3-[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 178192523
(4R)-3-benzoyl-N-(2,5-dichlorophenyl)-1,3-thiazolidine-4-carboxamide
CID 52716357
(4S)-3-[4-chloro-3-(4-chlorophenyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 11639536
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
CID 165484954
4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid
CID 178191565
4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 168638822
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid (CID 165485217) is 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(Nc1cc(C(=O)N2CSCC2C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CKFWCTFZUIAVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S/c27-21-10-9-15(24(30)29-14-35-13-23(29)25(31)32)11-22(21)28-26(33)34-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,23H,12-14H2,(H,28,33)(H,31,32).
What are the key properties of 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 508.98 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 165485217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).