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

C16H13FN2S2 — CID 66073148

IUPAC3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1cccc(-c2csc(CSc3cccc(F)c3)n2)c1
InChIInChI=1S/C16H13FN2S2/c17-12-4-2-6-14(8-12)20-10-16-19-15(9-21-16)11-3-1-5-13(18)7-11/h1-9H,10,18H2
InChIKeyOAKILNRINFQUAF-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.82
Rot. Bonds4

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

3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (PubChem CID 66073148) has the molecular formula C16H13FN2S2 and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
PubChem CID66073148
Molecular FormulaC16H13FN2S2
Molecular Weight316.43 g/mol
Exact Mass316.05
IUPAC Name3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1cccc(-c2csc(CSc3cccc(F)c3)n2)c1
InChIInChI=1S/C16H13FN2S2/c17-12-4-2-6-14(8-12)20-10-16-19-15(9-21-16)11-3-1-5-13(18)7-11/h1-9H,10,18H2
InChIKeyOAKILNRINFQUAF-UHFFFAOYSA-N
XLogP4.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (CID 66073148) is 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is Nc1cccc(-c2csc(CSc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is OAKILNRINFQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S2/c17-12-4-2-6-14(8-12)20-10-16-19-15(9-21-16)11-3-1-5-13(18)7-11/h1-9H,10,18H2.
What are the key properties of 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 316.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 66073148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).