5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine

C22H21N3O2S2 — CID 175215216

IUPAC5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine
SMILESCCc1sc(-c2nc(N)sc2-c2cc(OC)cc(OC)c2)nc1-c1ccccc1
InChIInChI=1S/C22H21N3O2S2/c1-4-17-18(13-8-6-5-7-9-13)24-21(28-17)19-20(29-22(23)25-19)14-10-15(26-2)12-16(11-14)27-3/h5-12H,4H2,1-3H3,(H2,23,25)
InChIKeySMNXEWWPTRYSDU-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.76
Rot. Bonds6

About 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine

5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine (PubChem CID 175215216) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine
PubChem CID175215216
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine
SMILESCCc1sc(-c2nc(N)sc2-c2cc(OC)cc(OC)c2)nc1-c1ccccc1
InChIInChI=1S/C22H21N3O2S2/c1-4-17-18(13-8-6-5-7-9-13)24-21(28-17)19-20(29-22(23)25-19)14-10-15(26-2)12-16(11-14)27-3/h5-12H,4H2,1-3H3,(H2,23,25)
InChIKeySMNXEWWPTRYSDU-UHFFFAOYSA-N
XLogP5.76
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine (CID 175215216) is 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine is CCc1sc(-c2nc(N)sc2-c2cc(OC)cc(OC)c2)nc1-c1ccccc1.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
The InChIKey is SMNXEWWPTRYSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-4-17-18(13-8-6-5-7-9-13)24-21(28-17)19-20(29-22(23)25-19)14-10-15(26-2)12-16(11-14)27-3/h5-12H,4H2,1-3H3,(H2,23,25).
What are the key properties of 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine has a molecular weight of 423.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 175215216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).