(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid

C16H17N3O4S — CID 68812264

IUPAC(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCn1ccnc1[C@@H]1SC[C@@H](C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O4S/c1-18-8-7-17-13(18)14-19(12(10-24-14)15(20)21)16(22)23-9-11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyPMYSCLYHAASEHY-JSGCOSHPSA-N
MW347.40 g/mol
LogP2.26
Rot. Bonds4

About (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68812264) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID68812264
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCn1ccnc1[C@@H]1SC[C@@H](C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O4S/c1-18-8-7-17-13(18)14-19(12(10-24-14)15(20)21)16(22)23-9-11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyPMYSCLYHAASEHY-JSGCOSHPSA-N
XLogP2.26
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960
(2R,4R)-2-(1-methylimidazol-2-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90730553
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2R)-2-(2-oxo-1H-pyridin-4-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804132
3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792063
benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 24954662
benzyl 4-(phenylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954293
benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 86621865
benzyl 4-[cyclopropyl(methoxycarbonyl)carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806964
2-[3-[[(4R)-3-phenylmethoxycarbonyl-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]amino]phenyl]acetic acid
CID 59766077
2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804937
benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24955378

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid (CID 68812264) is (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid is Cn1ccnc1[C@@H]1SC[C@@H](C(=O)O)N1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PMYSCLYHAASEHY-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-18-8-7-17-13(18)14-19(12(10-24-14)15(20)21)16(22)23-9-11-5-3-2-4-6-11/h2-8,12,14H,9-10H2,1H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 347.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(1-methylimidazol-2-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68812264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).