3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide

C11H7Cl3N2OS2 — CID 59098172

IUPAC3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide
SMILESO=C(NCSc1ccc(Cl)cc1)c1snc(Cl)c1Cl
InChIInChI=1S/C11H7Cl3N2OS2/c12-6-1-3-7(4-2-6)18-5-15-11(17)9-8(13)10(14)16-19-9/h1-4H,5H2,(H,15,17)
InChIKeyPQHLMYKFMULVBB-UHFFFAOYSA-N
MW353.68 g/mol
LogP4.58
Rot. Bonds4

About 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide

3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide (PubChem CID 59098172) has the molecular formula C11H7Cl3N2OS2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide
PubChem CID59098172
Molecular FormulaC11H7Cl3N2OS2
Molecular Weight353.68 g/mol
Exact Mass351.91
IUPAC Name3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide
SMILESO=C(NCSc1ccc(Cl)cc1)c1snc(Cl)c1Cl
InChIInChI=1S/C11H7Cl3N2OS2/c12-6-1-3-7(4-2-6)18-5-15-11(17)9-8(13)10(14)16-19-9/h1-4H,5H2,(H,15,17)
InChIKeyPQHLMYKFMULVBB-UHFFFAOYSA-N
XLogP4.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanylethyl 3,4-dichloro-1,2-thiazole-5-carboxylate
CID 19880783
3,4-dichloro-N-(8-cyanooctyl)-1,2-thiazole-5-carboxamide
CID 70165680
3,4-dichloro-N-[2-(propylcarbamoylamino)phenyl]-1,2-thiazole-5-carboxamide
CID 175105400
4-chloro-N-[[5-(chloromethylsulfanyl)-1,2,4-thiadiazol-3-yl]methyl]benzamide
CID 176902675
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 914061
N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylthiophene-2-carboxamide
CID 27883847
4-chloro-N-[(3-methylphenyl)sulfanylmethyl]benzamide
CID 10062898
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 676713
5-bromo-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-carboxamide
CID 27883856
N-(2-amino-2-methylpropyl)-2-(4-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119628554
5-chloro-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66144603
N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide (CID 59098172) is 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide is O=C(NCSc1ccc(Cl)cc1)c1snc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide?
The InChIKey is PQHLMYKFMULVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2OS2/c12-6-1-3-7(4-2-6)18-5-15-11(17)9-8(13)10(14)16-19-9/h1-4H,5H2,(H,15,17).
What are the key properties of 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide?
3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide has a molecular weight of 353.68 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(4-chlorophenyl)sulfanylmethyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 59098172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).