ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate

C20H16N2O4S2 — CID 134907002

IUPACethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2nccs2)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O4S2/c1-2-26-20(23)18-17(19-21-12-13-27-19)15-10-6-7-11-16(15)22(18)28(24,25)14-8-4-3-5-9-14/h3-13H,2H2,1H3
InChIKeyZIOHCSUGOQERGT-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.18
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate

ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate (PubChem CID 134907002) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate
PubChem CID134907002
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Nameethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2nccs2)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O4S2/c1-2-26-20(23)18-17(19-21-12-13-27-19)15-10-6-7-11-16(15)22(18)28(24,25)14-8-4-3-5-9-14/h3-13H,2H2,1H3
InChIKeyZIOHCSUGOQERGT-UHFFFAOYSA-N
XLogP4.18
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
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ethyl 1-(benzenesulfonyl)indole-2-carboxylate
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[1-(benzenesulfonyl)-3-chloroindol-2-yl]-pyridin-4-ylmethanone
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ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
CID 102106611
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
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CID 162420887

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate (CID 134907002) is ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate is CCOC(=O)c1c(-c2nccs2)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate?
The InChIKey is ZIOHCSUGOQERGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-2-26-20(23)18-17(19-21-12-13-27-19)15-10-6-7-11-16(15)22(18)28(24,25)14-8-4-3-5-9-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate?
ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-3-(1,3-thiazol-2-yl)indole-2-carboxylate is sourced from PubChem (CID 134907002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).