(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

C16H20NO3S- — CID 6945921

IUPAC(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)[O-]
InChIInChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/p-1/t13-,14+/m0/s1
InChIKeyMGCDFFGYLJQIKC-UONOGXRCSA-M
MW306.41 g/mol
LogP1.67
Rot. Bonds4

About (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 6945921) has the molecular formula C16H20NO3S- and a molecular weight of 306.41 g/mol. Its IUPAC name is (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID6945921
Molecular FormulaC16H20NO3S-
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)[O-]
InChIInChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/p-1/t13-,14+/m0/s1
InChIKeyMGCDFFGYLJQIKC-UONOGXRCSA-M
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809608
2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745545
3-(2-methylbenzoyl)-2-(2-methylpropyl)-N,N-dipropyl-1,3-thiazolidine-4-carboxamide
CID 42745380
3-(2-methylbenzoyl)-2-(2-methylpropyl)-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 3951099
(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 6945926
3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N,N-dipropyl-1,3-thiazolidine-4-carboxamide
CID 42745398
propyl 3-(2-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745536
3-(2-methylbenzoyl)-N-(2-methylpropyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 42744803
2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4658197
(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809618
(2R,4R)-N-[(2S)-butan-2-yl]-2-tert-butyl-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 7361724
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 6945921) is (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is Cc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)[O-].
What is the InChIKey of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is MGCDFFGYLJQIKC-UONOGXRCSA-M. The full InChI is InChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/p-1/t13-,14+/m0/s1.
What are the key properties of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 6945921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).