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

C20H20N2O3S2 — CID 17473063

IUPAC2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3ccc4c(c3)CC(C)N4S(C)(=O)=O)cs2)c1
InChIInChI=1S/C20H20N2O3S2/c1-13-9-16-10-14(7-8-19(16)22(13)27(3,23)24)18-12-26-20(21-18)15-5-4-6-17(11-15)25-2/h4-8,10-13H,9H2,1-3H3
InChIKeyQQGKXLYIXPFPEP-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.20
Rot. Bonds4

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

2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole (PubChem CID 17473063) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
PubChem CID17473063
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3ccc4c(c3)CC(C)N4S(C)(=O)=O)cs2)c1
InChIInChI=1S/C20H20N2O3S2/c1-13-9-16-10-14(7-8-19(16)22(13)27(3,23)24)18-12-26-20(21-18)15-5-4-6-17(11-15)25-2/h4-8,10-13H,9H2,1-3H3
InChIKeyQQGKXLYIXPFPEP-UHFFFAOYSA-N
XLogP4.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
The IUPAC name of 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole (CID 17473063) is 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
The canonical SMILES for 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole is COc1cccc(-c2nc(-c3ccc4c(c3)CC(C)N4S(C)(=O)=O)cs2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
The InChIKey is QQGKXLYIXPFPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13-9-16-10-14(7-8-19(16)22(13)27(3,23)24)18-12-26-20(21-18)15-5-4-6-17(11-15)25-2/h4-8,10-13H,9H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole?
2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole has a molecular weight of 400.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole is sourced from PubChem (CID 17473063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).