4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid

C11H7Cl2NO2S2 — CID 43664392

IUPAC4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CSc2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C11H7Cl2NO2S2/c12-6-1-2-8(13)9(3-6)17-4-7-5-18-10(14-7)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyGCCSZLXEYVHCLW-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.44
Rot. Bonds4

About 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid

4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664392) has the molecular formula C11H7Cl2NO2S2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664392
Molecular FormulaC11H7Cl2NO2S2
Molecular Weight320.22 g/mol
Exact Mass318.93
IUPAC Name4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CSc2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C11H7Cl2NO2S2/c12-6-1-2-8(13)9(3-6)17-4-7-5-18-10(14-7)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyGCCSZLXEYVHCLW-UHFFFAOYSA-N
XLogP4.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639502
4-[(3-amino-4-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319868
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
4-[(4-chloro-2-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 114267798
4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63581953
2-[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 20989536
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
4-[(3-amino-2-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319881

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid (CID 43664392) is 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CSc2cc(Cl)ccc2Cl)cs1.
What is the InChIKey of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is GCCSZLXEYVHCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2S2/c12-6-1-2-8(13)9(3-6)17-4-7-5-18-10(14-7)11(15)16/h1-3,5H,4H2,(H,15,16).
What are the key properties of 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid?
4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 320.22 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).