(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

C19H26NO3S- — CID 6945926

IUPAC(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(C)C[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27NO3S/c1-12(2)10-16-20(15(11-24-16)18(22)23)17(21)13-6-8-14(9-7-13)19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,22,23)/p-1/t15-,16-/m0/s1
InChIKeyBLVIDQMFBPCHKH-HOTGVXAUSA-M
MW348.49 g/mol
LogP2.66
Rot. Bonds4

About (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 6945926) has the molecular formula C19H26NO3S- and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID6945926
Molecular FormulaC19H26NO3S-
Molecular Weight348.49 g/mol
Exact Mass348.16
IUPAC Name(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCC(C)C[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27NO3S/c1-12(2)10-16-20(15(11-24-16)18(22)23)17(21)13-6-8-14(9-7-13)19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,22,23)/p-1/t15-,16-/m0/s1
InChIKeyBLVIDQMFBPCHKH-HOTGVXAUSA-M
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809618
N-butan-2-yl-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745410
3-(4-fluorobenzoyl)-N-(3-methylbutyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745364
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
N-butyl-3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748224
N-(2-methoxyethyl)-3-(4-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745097
3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748228
(4R)-N-[(2S)-butan-2-yl]-3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 93041089
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809608
N-[(4-fluorophenyl)methyl]-3-(4-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748212
3-(4-methoxybenzoyl)-2-(2-methylpropyl)-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 42748190
2-methylpropyl 3-(3-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745552

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 6945926) is (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is CC(C)C[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is BLVIDQMFBPCHKH-HOTGVXAUSA-M. The full InChI is InChI=1S/C19H27NO3S/c1-12(2)10-16-20(15(11-24-16)18(22)23)17(21)13-6-8-14(9-7-13)19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,22,23)/p-1/t15-,16-/m0/s1.
What are the key properties of (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 6945926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).