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

C16H13ClN2S2 — CID 66144973

IUPAC4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(CSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13ClN2S2/c17-12-3-7-14(8-4-12)20-10-16-19-15(9-21-16)11-1-5-13(18)6-2-11/h1-9H,10,18H2
InChIKeyIIKKYHHMPSVCCY-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.34
Rot. Bonds4

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

4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (PubChem CID 66144973) has the molecular formula C16H13ClN2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
PubChem CID66144973
Molecular FormulaC16H13ClN2S2
Molecular Weight332.88 g/mol
Exact Mass332.02
IUPAC Name4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(CSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C16H13ClN2S2/c17-12-3-7-14(8-4-12)20-10-16-19-15(9-21-16)11-1-5-13(18)6-2-11/h1-9H,10,18H2
InChIKeyIIKKYHHMPSVCCY-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

4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153900
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methanamine
CID 3299475
2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501477
3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
CID 71670229
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
2-[2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66066798
1-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanone
CID 66142637
2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole
CID 113369420
4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308270
4-(4-chlorophenyl)-2-(3-chloropropyl)-1,3-thiazole
CID 94281736
3-(4-chlorophenyl)sulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
CID 60556784

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (CID 66144973) is 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is Nc1ccc(-c2csc(CSc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is IIKKYHHMPSVCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S2/c17-12-3-7-14(8-4-12)20-10-16-19-15(9-21-16)11-1-5-13(18)6-2-11/h1-9H,10,18H2.
What are the key properties of 4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
4-[2-[(4-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-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 66144973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).