2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H16Cl2N2O3S3 — CID 59752143

IUPAC2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=S)CC[C@@H]2COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C17H16Cl2N2O3S3/c18-10-5-11(19)7-13(6-10)24-8-12-1-2-15(25)21(12)3-4-26-17-20-14(9-27-17)16(22)23/h5-7,9,12H,1-4,8H2,(H,22,23)/t12-/m1/s1
InChIKeyGFHVTCWKDUXLGR-GFCCVEGCSA-N
MW463.43 g/mol
LogP5.11
Rot. Bonds8

About 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59752143) has the molecular formula C17H16Cl2N2O3S3 and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59752143
Molecular FormulaC17H16Cl2N2O3S3
Molecular Weight463.43 g/mol
Exact Mass461.97
IUPAC Name2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=S)CC[C@@H]2COc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C17H16Cl2N2O3S3/c18-10-5-11(19)7-13(6-10)24-8-12-1-2-15(25)21(12)3-4-26-17-20-14(9-27-17)16(22)23/h5-7,9,12H,1-4,8H2,(H,22,23)/t12-/m1/s1
InChIKeyGFHVTCWKDUXLGR-GFCCVEGCSA-N
XLogP5.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 59752143) is 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=S)CC[C@@H]2COc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GFHVTCWKDUXLGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S3/c18-10-5-11(19)7-13(6-10)24-8-12-1-2-15(25)21(12)3-4-26-17-20-14(9-27-17)16(22)23/h5-7,9,12H,1-4,8H2,(H,22,23)/t12-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 463.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(3,5-dichlorophenoxy)methyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59752143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).