2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole

C20H20N2O3S2 — CID 9356452

IUPAC2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
SMILESCCOc1cccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1
InChIInChI=1S/C20H20N2O3S2/c1-3-25-17-6-4-5-16(12-17)20-21-18(13-26-20)14-7-8-19-15(11-14)9-10-22(19)27(2,23)24/h4-8,11-13H,3,9-10H2,1-2H3
InChIKeyVZHFGJCNMHWUEN-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.20
Rot. Bonds5

About 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole

2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole (PubChem CID 9356452) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
PubChem CID9356452
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
SMILESCCOc1cccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1
InChIInChI=1S/C20H20N2O3S2/c1-3-25-17-6-4-5-16(12-17)20-21-18(13-26-20)14-7-8-19-15(11-14)9-10-22(19)27(2,23)24/h4-8,11-13H,3,9-10H2,1-2H3
InChIKeyVZHFGJCNMHWUEN-UHFFFAOYSA-N
XLogP4.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
The IUPAC name of 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole (CID 9356452) is 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole.
What is the SMILES notation for 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
The canonical SMILES for 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole is CCOc1cccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
The InChIKey is VZHFGJCNMHWUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-3-25-17-6-4-5-16(12-17)20-21-18(13-26-20)14-7-8-19-15(11-14)9-10-22(19)27(2,23)24/h4-8,11-13H,3,9-10H2,1-2H3.
What are the key properties of 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole has a molecular weight of 400.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole is sourced from PubChem (CID 9356452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).