(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H11F3N2O3S2 — CID 120950973

IUPAC(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F3N2O3S2/c15-14(16,17)8-5-19(4-7(8)13(21)22)12(20)9-6-24-11(18-9)10-2-1-3-23-10/h1-3,6-8H,4-5H2,(H,21,22)/t7-,8-/m1/s1
InChIKeyMIRQDHSLBUCKIX-HTQZYQBOSA-N
MW376.38 g/mol
LogP3.21
Rot. Bonds3

About (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950973) has the molecular formula C14H11F3N2O3S2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950973
Molecular FormulaC14H11F3N2O3S2
Molecular Weight376.38 g/mol
Exact Mass376.02
IUPAC Name(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F3N2O3S2/c15-14(16,17)8-5-19(4-7(8)13(21)22)12(20)9-6-24-11(18-9)10-2-1-3-23-10/h1-3,6-8H,4-5H2,(H,21,22)/t7-,8-/m1/s1
InChIKeyMIRQDHSLBUCKIX-HTQZYQBOSA-N
XLogP3.21
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrolidin-1-yl-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 24540104
N-(cyclopropylmethyl)-2-thiophen-2-yl-N-(3,3,3-trifluoropropyl)-1,3-thiazole-4-carboxamide
CID 72101994
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745455
(3S)-1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132380
N-[2-(dimethylamino)-2-oxoethyl]-2-thiophen-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 40176261
N-ethyl-2-thiophen-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 60436661
(2-Thiophen-2-yl-1,3-thiazol-4-yl)-[4-(2,2,2-trifluoroethylimino)-1-pyridinyl]methanone
CID 75386532
N-(2-hydroxyethyl)-2-thiophen-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 103857480
N-(2,2-difluoro-3-hydroxypropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 104858247
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 107482866
1-[2-(4-Fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256470
1-[2-(2-Fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257151

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950973) is (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2csc(-c3cccs3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MIRQDHSLBUCKIX-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H11F3N2O3S2/c15-14(16,17)8-5-19(4-7(8)13(21)22)12(20)9-6-24-11(18-9)10-2-1-3-23-10/h1-3,6-8H,4-5H2,(H,21,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).