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

C21H18F2N4O3S2 — CID 21357936

IUPAC5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4ccc(F)cc4F)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C21H18F2N4O3S2/c1-28-15-7-11(8-16(29-2)17(15)30-3)25-21-27-19(24)18(32-21)20-26-14(9-31-20)12-5-4-10(22)6-13(12)23/h4-9H,24H2,1-3H3,(H,25,27)
InChIKeyQJEWSNCKDLLIMD-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.56
Rot. Bonds7

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

5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21357936) has the molecular formula C21H18F2N4O3S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
PubChem CID21357936
Molecular FormulaC21H18F2N4O3S2
Molecular Weight476.53 g/mol
Exact Mass476.08
IUPAC Name5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4ccc(F)cc4F)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C21H18F2N4O3S2/c1-28-15-7-11(8-16(29-2)17(15)30-3)25-21-27-19(24)18(32-21)20-26-14(9-31-20)12-5-4-10(22)6-13(12)23/h4-9H,24H2,1-3H3,(H,25,27)
InChIKeyQJEWSNCKDLLIMD-UHFFFAOYSA-N
XLogP5.56
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine (CID 21357936) is 5-[4-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 5-[4-(2,4-difluorophenyl)-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)cc4F)cs3)s2)cc(OC)c1OC.
What is the InChIKey of 5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
The InChIKey is QJEWSNCKDLLIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S2/c1-28-15-7-11(8-16(29-2)17(15)30-3)25-21-27-19(24)18(32-21)20-26-14(9-31-20)12-5-4-10(22)6-13(12)23/h4-9H,24H2,1-3H3,(H,25,27).
What are the key properties of 5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine?
5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 476.53 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).