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

C20H29NO3S — CID 42745545

IUPAC2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1C(CC(C)C)SCC1C(=O)OCC(C)C
InChIInChI=1S/C20H29NO3S/c1-13(2)10-18-21(19(22)16-9-7-6-8-15(16)5)17(12-25-18)20(23)24-11-14(3)4/h6-9,13-14,17-18H,10-12H2,1-5H3
InChIKeyMIRRRFPIPDZQTC-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.12
Rot. Bonds6

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

2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42745545) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42745545
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCc1ccccc1C(=O)N1C(CC(C)C)SCC1C(=O)OCC(C)C
InChIInChI=1S/C20H29NO3S/c1-13(2)10-18-21(19(22)16-9-7-6-8-15(16)5)17(12-25-18)20(23)24-11-14(3)4/h6-9,13-14,17-18H,10-12H2,1-5H3
InChIKeyMIRRRFPIPDZQTC-UHFFFAOYSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.12
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
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 6945921
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
2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4658197
2-methylpropyl 2-(2-methylpropyl)-3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42745547
2-methylpropyl 3-(3-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745552
propyl 3-(2-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745536
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N,N-dipropyl-1,3-thiazolidine-4-carboxamide
CID 42745398
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 42745545) is 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is Cc1ccccc1C(=O)N1C(CC(C)C)SCC1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is MIRRRFPIPDZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-13(2)10-18-21(19(22)16-9-7-6-8-15(16)5)17(12-25-18)20(23)24-11-14(3)4/h6-9,13-14,17-18H,10-12H2,1-5H3.
What are the key properties of 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 363.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42745545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).