N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

C16H13BrFN3S2 — CID 134601818

IUPACN-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(NCc2ccccc2)c(Br)cc1SNc1nccs1
InChIInChI=1S/C16H13BrFN3S2/c17-12-8-15(23-21-16-19-6-7-22-16)13(18)9-14(12)20-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,19,21)
InChIKeyOEIHGNUNCBSDRS-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.78
Rot. Bonds6

About N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 134601818) has the molecular formula C16H13BrFN3S2 and a molecular weight of 410.34 g/mol. Its IUPAC name is N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
PubChem CID134601818
Molecular FormulaC16H13BrFN3S2
Molecular Weight410.34 g/mol
Exact Mass408.97
IUPAC NameN-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(NCc2ccccc2)c(Br)cc1SNc1nccs1
InChIInChI=1S/C16H13BrFN3S2/c17-12-8-15(23-21-16-19-6-7-22-16)13(18)9-14(12)20-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,19,21)
InChIKeyOEIHGNUNCBSDRS-UHFFFAOYSA-N
XLogP5.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylamino)-N-thiazol-2-yl-benzenesulfonamide
CID 487903
US10457654, Example 14
CID 134438232
US10457654, Example 52
CID 134438274
US10457654, Example 50
CID 134438290
US11174268, Example 25
CID 134585190
US11174268, Example 27
CID 134585252
US11174268, Example 1
CID 134585334
N-(4-bromophenyl)-5-(4-fluorobenzyl)-1,3-thiazol-2-amine
CID 1190276
N-[4-(4-bromophenyl)-3-fluorophenyl]-1,3-thiazol-2-amine
CID 87697826
5-bromo-2-fluoro-4-[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251520
5-bromo-2-fluoro-4-[4-[2-(methylamino)ethylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251648
5-bromo-2-fluoro-4-[4-[3-(methylamino)propylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251862

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (CID 134601818) is N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is Fc1cc(NCc2ccccc2)c(Br)cc1SNc1nccs1.
What is the InChIKey of N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is OEIHGNUNCBSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3S2/c17-12-8-15(23-21-16-19-6-7-22-16)13(18)9-14(12)20-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,19,21).
What are the key properties of N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 410.34 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 134601818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).