2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole

C25H30N2O6S2 — CID 58236978

IUPAC2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole
SMILESCCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2cc(C3=NCC(C(OC)OC)S3)[nH]c12
InChIInChI=1S/C25H30N2O6S2/c1-6-15(2)32-21-13-18(33-17-7-9-19(10-8-17)35(5,28)29)11-16-12-20(27-23(16)21)24-26-14-22(34-24)25(30-3)31-4/h7-13,15,22,25,27H,6,14H2,1-5H3
InChIKeyJSSUCVHXSIDRTA-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.02
Rot. Bonds10

About 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole

2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole (PubChem CID 58236978) has the molecular formula C25H30N2O6S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole
PubChem CID58236978
Molecular FormulaC25H30N2O6S2
Molecular Weight518.66 g/mol
Exact Mass518.15
IUPAC Name2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole
SMILESCCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2cc(C3=NCC(C(OC)OC)S3)[nH]c12
InChIInChI=1S/C25H30N2O6S2/c1-6-15(2)32-21-13-18(33-17-7-9-19(10-8-17)35(5,28)29)11-16-12-20(27-23(16)21)24-26-14-22(34-24)25(30-3)31-4/h7-13,15,22,25,27H,6,14H2,1-5H3
InChIKeyJSSUCVHXSIDRTA-UHFFFAOYSA-N
XLogP5.02
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole (CID 58236978) is 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole is CCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc2cc(C3=NCC(C(OC)OC)S3)[nH]c12.
What is the InChIKey of 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole?
The InChIKey is JSSUCVHXSIDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S2/c1-6-15(2)32-21-13-18(33-17-7-9-19(10-8-17)35(5,28)29)11-16-12-20(27-23(16)21)24-26-14-22(34-24)25(30-3)31-4/h7-13,15,22,25,27H,6,14H2,1-5H3.
What are the key properties of 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole?
2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole has a molecular weight of 518.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-butan-2-yloxy-5-(4-methylsulfonylphenoxy)-1H-indol-2-yl]-5-(dimethoxymethyl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 58236978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).