ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate

C26H28N4O5S2 — CID 121457727

IUPACethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(CN4CCOCC4)ccc32)n1
InChIInChI=1S/C26H28N4O5S2/c1-2-35-25(31)23-17-36-26(28-23)30-16-20(13-18-3-6-21(7-4-18)37(27,32)33)22-14-19(5-8-24(22)30)15-29-9-11-34-12-10-29/h3-8,14,16-17H,2,9-13,15H2,1H3,(H2,27,32,33)
InChIKeyUIYUQBYMNLVWFB-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.33
Rot. Bonds8

About ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121457727) has the molecular formula C26H28N4O5S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID121457727
Molecular FormulaC26H28N4O5S2
Molecular Weight540.67 g/mol
Exact Mass540.15
IUPAC Nameethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(CN4CCOCC4)ccc32)n1
InChIInChI=1S/C26H28N4O5S2/c1-2-35-25(31)23-17-36-26(28-23)30-16-20(13-18-3-6-21(7-4-18)37(27,32)33)22-14-19(5-8-24(22)30)15-29-9-11-34-12-10-29/h3-8,14,16-17H,2,9-13,15H2,1H3,(H2,27,32,33)
InChIKeyUIYUQBYMNLVWFB-UHFFFAOYSA-N
XLogP3.33
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate (CID 121457727) is ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(CN4CCOCC4)ccc32)n1.
What is the InChIKey of ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UIYUQBYMNLVWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S2/c1-2-35-25(31)23-17-36-26(28-23)30-16-20(13-18-3-6-21(7-4-18)37(27,32)33)22-14-19(5-8-24(22)30)15-29-9-11-34-12-10-29/h3-8,14,16-17H,2,9-13,15H2,1H3,(H2,27,32,33).
What are the key properties of ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121457727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).