2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

C22H33NO3S — CID 3561416

IUPAC2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2C(C)C)cc1
InChIInChI=1S/C22H33NO3S/c1-6-7-8-17-9-11-18(12-10-17)20(24)23-19(14-27-21(23)16(4)5)22(25)26-13-15(2)3/h9-12,15-16,19,21H,6-8,13-14H2,1-5H3
InChIKeyIULSLRZUNIHBCV-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.77
Rot. Bonds8

About 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate

2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (PubChem CID 3561416) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
PubChem CID3561416
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Name2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
SMILESCCCCc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2C(C)C)cc1
InChIInChI=1S/C22H33NO3S/c1-6-7-8-17-9-11-18(12-10-17)20(24)23-19(14-27-21(23)16(4)5)22(25)26-13-15(2)3/h9-12,15-16,19,21H,6-8,13-14H2,1-5H3
InChIKeyIULSLRZUNIHBCV-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
butyl (2R,4R)-3-(naphthalene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7328067
butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
ethyl 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42728942
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397
2-methylpropyl 3-(3-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745552
2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745545
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate (CID 3561416) is 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is CCCCc1ccc(C(=O)N2C(C(=O)OCC(C)C)CSC2C(C)C)cc1.
What is the InChIKey of 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
The InChIKey is IULSLRZUNIHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-6-7-8-17-9-11-18(12-10-17)20(24)23-19(14-27-21(23)16(4)5)22(25)26-13-15(2)3/h9-12,15-16,19,21H,6-8,13-14H2,1-5H3.
What are the key properties of 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate?
2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate has a molecular weight of 391.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3561416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).