5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

C21H19FN4O3S2 — CID 21357995

IUPAC5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4ccc(F)cc4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O3S2/c1-27-15-8-13(9-16(28-2)17(15)29-3)24-21-26-19(23)18(31-21)20-25-14(10-30-20)11-4-6-12(22)7-5-11/h4-10H,23H2,1-3H3,(H,24,26)
InChIKeyZLGSTHKHNJPCQH-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.42
Rot. Bonds7

About 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine

5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21357995) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
PubChem CID21357995
Molecular FormulaC21H19FN4O3S2
Molecular Weight458.54 g/mol
Exact Mass458.09
IUPAC Name5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4ccc(F)cc4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O3S2/c1-27-15-8-13(9-16(28-2)17(15)29-3)24-21-26-19(23)18(31-21)20-25-14(10-30-20)11-4-6-12(22)7-5-11/h4-10H,23H2,1-3H3,(H,24,26)
InChIKeyZLGSTHKHNJPCQH-UHFFFAOYSA-N
XLogP5.42
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (CID 21357995) is 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is COc1cc(Nc2nc(N)c(-c3nc(-c4ccc(F)cc4)cs3)s2)cc(OC)c1OC.
What is the InChIKey of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The InChIKey is ZLGSTHKHNJPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c1-27-15-8-13(9-16(28-2)17(15)29-3)24-21-26-19(23)18(31-21)20-25-14(10-30-20)11-4-6-12(22)7-5-11/h4-10H,23H2,1-3H3,(H,24,26).
What are the key properties of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 458.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).