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

C16H13ClN2S2 — CID 79127898

IUPAC3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
SMILESNc1cccc(SCc2csc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C16H13ClN2S2/c17-15-7-2-1-6-14(15)16-19-12(10-21-16)9-20-13-5-3-4-11(18)8-13/h1-8,10H,9,18H2
InChIKeyPAUOUHYYWMOOQQ-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.34
Rot. Bonds4

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

3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline (PubChem CID 79127898) has the molecular formula C16H13ClN2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
PubChem CID79127898
Molecular FormulaC16H13ClN2S2
Molecular Weight332.88 g/mol
Exact Mass332.02
IUPAC Name3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
SMILESNc1cccc(SCc2csc(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C16H13ClN2S2/c17-15-7-2-1-6-14(15)16-19-12(10-21-16)9-20-13-5-3-4-11(18)8-13/h1-8,10H,9,18H2
InChIKeyPAUOUHYYWMOOQQ-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-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]aniline
CID 79134488
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79133240
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propane-1,2-diol
CID 79682554
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
CID 65211721
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 9269320
2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 46083230
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7805688
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134577
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
2-(2,6-difluorophenyl)-4-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole
CID 46083243
3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
CID 71670229

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline (CID 79127898) is 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline is Nc1cccc(SCc2csc(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
The InChIKey is PAUOUHYYWMOOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S2/c17-15-7-2-1-6-14(15)16-19-12(10-21-16)9-20-13-5-3-4-11(18)8-13/h1-8,10H,9,18H2.
What are the key properties of 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline?
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]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 3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]aniline is sourced from PubChem (CID 79127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).