2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C19H18N2O4S2 — CID 91102147

IUPAC2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC#Cc1cccc(OCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C19H18N2O4S2/c1-2-13-4-3-5-15(10-13)25-11-14-6-7-17(22)21(14)8-9-26-19-20-16(12-27-19)18(23)24/h1,3-5,10,12,14H,6-9,11H2,(H,23,24)
InChIKeyRIKOVVHUADRBIC-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.98
Rot. Bonds8

About 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91102147) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID91102147
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESC#Cc1cccc(OCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C19H18N2O4S2/c1-2-13-4-3-5-15(10-13)25-11-14-6-7-17(22)21(14)8-9-26-19-20-16(12-27-19)18(23)24/h1,3-5,10,12,14H,6-9,11H2,(H,23,24)
InChIKeyRIKOVVHUADRBIC-UHFFFAOYSA-N
XLogP2.98
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287921
2-[2-[2-[(3-ethoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287965
2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 72552149
2-[2-[(5R)-2-oxo-5-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412192
2-[2-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412410
2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287317
2-[2-[2-oxo-5-(2-phenylpropoxymethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287160
2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410574
2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413880
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 59752143
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 91102147) is 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is C#Cc1cccc(OCC2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RIKOVVHUADRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-2-13-4-3-5-15(10-13)25-11-14-6-7-17(22)21(14)8-9-26-19-20-16(12-27-19)18(23)24/h1,3-5,10,12,14H,6-9,11H2,(H,23,24).
What are the key properties of 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91102147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).