4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid

C16H20N2O4S — CID 119183811

IUPAC4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
SMILESCC(C)(C)NC(=O)C1CSCN1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N2O4S/c1-16(2,3)17-13(19)12-8-23-9-18(12)14(20)10-4-6-11(7-5-10)15(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyJVTNHFOTUJNFBS-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.81
Rot. Bonds3

About 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid

4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid (PubChem CID 119183811) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
PubChem CID119183811
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
SMILESCC(C)(C)NC(=O)C1CSCN1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N2O4S/c1-16(2,3)17-13(19)12-8-23-9-18(12)14(20)10-4-6-11(7-5-10)15(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyJVTNHFOTUJNFBS-UHFFFAOYSA-N
XLogP1.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-tert-butyl-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxamide
CID 95206426
4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
(4R)-N-[(2S)-butan-2-yl]-3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 93041089
(4R)-3-benzoyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 3077631
(4S)-N-tert-butyl-3-(5-tert-butyl-1,2-oxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97318087
3-[[3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 119237397
3-(4-tert-butylbenzoyl)-N-[2-(ethylamino)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119506268
3-(4-tert-butylbenzoyl)-N-(1-ethylpiperidin-4-yl)-1,3-thiazolidine-4-carboxamide
CID 86891362
(4S)-N-tert-butyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 124571790
N-butan-2-yl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 60609336
3-(4-tert-butylbenzoyl)-N-(2-methoxyethyl)-1,3-thiazolidine-4-carboxamide
CID 42745323
(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 52846319

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid (CID 119183811) is 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid is CC(C)(C)NC(=O)C1CSCN1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The InChIKey is JVTNHFOTUJNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-16(2,3)17-13(19)12-8-23-9-18(12)14(20)10-4-6-11(7-5-10)15(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid has a molecular weight of 336.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid is sourced from PubChem (CID 119183811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).