4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline

C16H13ClN2S2 — CID 66153900

IUPAC4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(CSc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClN2S2/c17-13-3-1-2-4-15(13)20-10-16-19-14(9-21-16)11-5-7-12(18)8-6-11/h1-9H,10,18H2
InChIKeyKRLKUNAXQJQMBG-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.34
Rot. Bonds4

About 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline

4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (PubChem CID 66153900) has the molecular formula C16H13ClN2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
PubChem CID66153900
Molecular FormulaC16H13ClN2S2
Molecular Weight332.88 g/mol
Exact Mass332.02
IUPAC Name4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(CSc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClN2S2/c17-13-3-1-2-4-15(13)20-10-16-19-14(9-21-16)11-5-7-12(18)8-6-11/h1-9H,10,18H2
InChIKeyKRLKUNAXQJQMBG-UHFFFAOYSA-N
XLogP5.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153901
4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66144973
2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501364
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79831568
3-[2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66053301
2-[(2-chlorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456842
3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
CID 71670229
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983916
methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 113306479
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983920
4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308270

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (CID 66153900) is 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is Nc1ccc(-c2csc(CSc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is KRLKUNAXQJQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S2/c17-13-3-1-2-4-15(13)20-10-16-19-14(9-21-16)11-5-7-12(18)8-6-11/h1-9H,10,18H2.
What are the key properties of 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 332.88 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 66153900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).