2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

C17H17NO5S2 — CID 3753643

IUPAC2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C17H17NO5S2/c1-2-22-13-8-10(15-18-11(9-25-15)16(19)20)5-6-12(13)23-17(21)14-4-3-7-24-14/h3-8,11,15,18H,2,9H2,1H3,(H,19,20)
InChIKeyJIHHGXRPBUHILB-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.15
Rot. Bonds6

About 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3753643) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3753643
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C17H17NO5S2/c1-2-22-13-8-10(15-18-11(9-25-15)16(19)20)5-6-12(13)23-17(21)14-4-3-7-24-14/h3-8,11,15,18H,2,9H2,1H3,(H,19,20)
InChIKeyJIHHGXRPBUHILB-UHFFFAOYSA-N
XLogP3.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095
(2S,4R)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651093
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044863
2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 17026692
(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7282351
(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651099
(2S,4R)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273842
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 3753643) is 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1cc(C2NC(C(=O)O)CS2)ccc1OC(=O)c1cccs1.
What is the InChIKey of 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JIHHGXRPBUHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-2-22-13-8-10(15-18-11(9-25-15)16(19)20)5-6-12(13)23-17(21)14-4-3-7-24-14/h3-8,11,15,18H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3753643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).