2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole

C21H16N2O2S2 — CID 20944699

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(-c3nc(-c4ccc5c(c4)OCO5)cs3)sc2C)cc1
InChIInChI=1S/C21H16N2O2S2/c1-12-3-5-14(6-4-12)19-13(2)27-21(23-19)20-22-16(10-26-20)15-7-8-17-18(9-15)25-11-24-17/h3-10H,11H2,1-2H3
InChIKeyKOZFSELUCCQQJT-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.95
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 20944699) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
PubChem CID20944699
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(-c3nc(-c4ccc5c(c4)OCO5)cs3)sc2C)cc1
InChIInChI=1S/C21H16N2O2S2/c1-12-3-5-14(6-4-12)19-13(2)27-21(23-19)20-22-16(10-26-20)15-7-8-17-18(9-15)25-11-24-17/h3-10H,11H2,1-2H3
InChIKeyKOZFSELUCCQQJT-UHFFFAOYSA-N
XLogP5.95
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole (CID 20944699) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2nc(-c3nc(-c4ccc5c(c4)OCO5)cs3)sc2C)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is KOZFSELUCCQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-12-3-5-14(6-4-12)19-13(2)27-21(23-19)20-22-16(10-26-20)15-7-8-17-18(9-15)25-11-24-17/h3-10H,11H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole?
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 392.51 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methyl-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 20944699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).