N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

C16H10ClF3N2OS2 — CID 134602301

IUPACN-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(OCc2c(F)cccc2F)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C16H10ClF3N2OS2/c17-10-6-15(25-22-16-21-4-5-24-16)13(20)7-14(10)23-8-9-11(18)2-1-3-12(9)19/h1-7H,8H2,(H,21,22)
InChIKeyIECGRINFMIDEKI-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.91
Rot. Bonds6

About N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 134602301) has the molecular formula C16H10ClF3N2OS2 and a molecular weight of 402.85 g/mol. Its IUPAC name is N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
PubChem CID134602301
Molecular FormulaC16H10ClF3N2OS2
Molecular Weight402.85 g/mol
Exact Mass401.99
IUPAC NameN-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(OCc2c(F)cccc2F)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C16H10ClF3N2OS2/c17-10-6-15(25-22-16-21-4-5-24-16)13(20)7-14(10)23-8-9-11(18)2-1-3-12(9)19/h1-7H,8H2,(H,21,22)
InChIKeyIECGRINFMIDEKI-UHFFFAOYSA-N
XLogP5.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (CID 134602301) is N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is Fc1cc(OCc2c(F)cccc2F)c(Cl)cc1SNc1nccs1.
What is the InChIKey of N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is IECGRINFMIDEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2OS2/c17-10-6-15(25-22-16-21-4-5-24-16)13(20)7-14(10)23-8-9-11(18)2-1-3-12(9)19/h1-7H,8H2,(H,21,22).
What are the key properties of N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 402.85 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 134602301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).