4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline

C16H10BrF3N2S2 — CID 167476729

IUPAC4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline
SMILESFc1ccc(-c2ncc(SNc3ccc(Br)cc3C(F)F)s2)cc1
InChIInChI=1S/C16H10BrF3N2S2/c17-10-3-6-13(12(7-10)15(19)20)22-24-14-8-21-16(23-14)9-1-4-11(18)5-2-9/h1-8,15,22H
InChIKeyCSXFHHZBAGBMMQ-UHFFFAOYSA-N
MW431.30 g/mol
LogP6.77
Rot. Bonds5

About 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline

4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline (PubChem CID 167476729) has the molecular formula C16H10BrF3N2S2 and a molecular weight of 431.30 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline
PubChem CID167476729
Molecular FormulaC16H10BrF3N2S2
Molecular Weight431.30 g/mol
Exact Mass429.94
IUPAC Name4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline
SMILESFc1ccc(-c2ncc(SNc3ccc(Br)cc3C(F)F)s2)cc1
InChIInChI=1S/C16H10BrF3N2S2/c17-10-3-6-13(12(7-10)15(19)20)22-24-14-8-21-16(23-14)9-1-4-11(18)5-2-9/h1-8,15,22H
InChIKeyCSXFHHZBAGBMMQ-UHFFFAOYSA-N
XLogP6.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline?
The IUPAC name of 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline (CID 167476729) is 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline?
The canonical SMILES for 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline is Fc1ccc(-c2ncc(SNc3ccc(Br)cc3C(F)F)s2)cc1.
What is the InChIKey of 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline?
The InChIKey is CSXFHHZBAGBMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2S2/c17-10-3-6-13(12(7-10)15(19)20)22-24-14-8-21-16(23-14)9-1-4-11(18)5-2-9/h1-8,15,22H.
What are the key properties of 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline?
4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline has a molecular weight of 431.30 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanyl]aniline is sourced from PubChem (CID 167476729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).