4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid

C19H28N2O2S — CID 57222223

IUPAC4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1/N=C1\SC[C@H](CC(C)C)N1CC(C)C
InChIInChI=1S/C19H28N2O2S/c1-12(2)8-16-11-24-19(21(16)10-13(3)4)20-17-7-6-15(18(22)23)9-14(17)5/h6-7,9,12-13,16H,8,10-11H2,1-5H3,(H,22,23)/b20-19-/t16-/m0/s1
InChIKeyZCFSTVXZGWRAAK-JVMRMLDLSA-N
MW348.51 g/mol
LogP4.80
Rot. Bonds6

About 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid

4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid (PubChem CID 57222223) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
PubChem CID57222223
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1/N=C1\SC[C@H](CC(C)C)N1CC(C)C
InChIInChI=1S/C19H28N2O2S/c1-12(2)8-16-11-24-19(21(16)10-13(3)4)20-17-7-6-15(18(22)23)9-14(17)5/h6-7,9,12-13,16H,8,10-11H2,1-5H3,(H,22,23)/b20-19-/t16-/m0/s1
InChIKeyZCFSTVXZGWRAAK-JVMRMLDLSA-N
XLogP4.80
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid (CID 57222223) is 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1/N=C1\SC[C@H](CC(C)C)N1CC(C)C.
What is the InChIKey of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid?
The InChIKey is ZCFSTVXZGWRAAK-JVMRMLDLSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-12(2)8-16-11-24-19(21(16)10-13(3)4)20-17-7-6-15(18(22)23)9-14(17)5/h6-7,9,12-13,16H,8,10-11H2,1-5H3,(H,22,23)/b20-19-/t16-/m0/s1.
What are the key properties of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid?
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid has a molecular weight of 348.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid is sourced from PubChem (CID 57222223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).