2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole

C28H20N2O3S2 — CID 155805806

IUPAC2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole
SMILESCOc1ccc2c(c1)c(-c1nc(-c3ccc4ccccc4c3)cs1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H20N2O3S2/c1-33-22-13-14-27-24(16-22)25(17-30(27)35(31,32)23-9-3-2-4-10-23)28-29-26(18-34-28)21-12-11-19-7-5-6-8-20(19)15-21/h2-18H,1H3
InChIKeySBNGNGXNCIDWEE-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.83
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole (PubChem CID 155805806) has the molecular formula C28H20N2O3S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole
PubChem CID155805806
Molecular FormulaC28H20N2O3S2
Molecular Weight496.61 g/mol
Exact Mass496.09
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole
SMILESCOc1ccc2c(c1)c(-c1nc(-c3ccc4ccccc4c3)cs1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H20N2O3S2/c1-33-22-13-14-27-24(16-22)25(17-30(27)35(31,32)23-9-3-2-4-10-23)28-29-26(18-34-28)21-12-11-19-7-5-6-8-20(19)15-21/h2-18H,1H3
InChIKeySBNGNGXNCIDWEE-UHFFFAOYSA-N
XLogP6.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole (CID 155805806) is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole is COc1ccc2c(c1)c(-c1nc(-c3ccc4ccccc4c3)cs1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole?
The InChIKey is SBNGNGXNCIDWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O3S2/c1-33-22-13-14-27-24(16-22)25(17-30(27)35(31,32)23-9-3-2-4-10-23)28-29-26(18-34-28)21-12-11-19-7-5-6-8-20(19)15-21/h2-18H,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole has a molecular weight of 496.61 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole is sourced from PubChem (CID 155805806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).