N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine

C25H18ClFN4OS2 — CID 178082783

IUPACN-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine
SMILESCc1ccc(-c2cc(-c3ccoc3)c(Nc3cc(F)c(SNc4nccs4)cc3Cl)cn2)cc1
InChIInChI=1S/C25H18ClFN4OS2/c1-15-2-4-16(5-3-15)21-10-18(17-6-8-32-14-17)23(13-29-21)30-22-12-20(27)24(11-19(22)26)34-31-25-28-7-9-33-25/h2-14,30H,1H3,(H,28,31)
InChIKeyWRQGJEKVLIOZQE-UHFFFAOYSA-N
MW509.03 g/mol
LogP8.43
Rot. Bonds7

About N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine

N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 178082783) has the molecular formula C25H18ClFN4OS2 and a molecular weight of 509.03 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine
PubChem CID178082783
Molecular FormulaC25H18ClFN4OS2
Molecular Weight509.03 g/mol
Exact Mass508.06
IUPAC NameN-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine
SMILESCc1ccc(-c2cc(-c3ccoc3)c(Nc3cc(F)c(SNc4nccs4)cc3Cl)cn2)cc1
InChIInChI=1S/C25H18ClFN4OS2/c1-15-2-4-16(5-3-15)21-10-18(17-6-8-32-14-17)23(13-29-21)30-22-12-20(27)24(11-19(22)26)34-31-25-28-7-9-33-25/h2-14,30H,1H3,(H,28,31)
InChIKeyWRQGJEKVLIOZQE-UHFFFAOYSA-N
XLogP8.43
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine (CID 178082783) is N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine is Cc1ccc(-c2cc(-c3ccoc3)c(Nc3cc(F)c(SNc4nccs4)cc3Cl)cn2)cc1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is WRQGJEKVLIOZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4OS2/c1-15-2-4-16(5-3-15)21-10-18(17-6-8-32-14-17)23(13-29-21)30-22-12-20(27)24(11-19(22)26)34-31-25-28-7-9-33-25/h2-14,30H,1H3,(H,28,31).
What are the key properties of N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine?
N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 509.03 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 178082783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).