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

C26H26N4O6S2 — CID 121457782

IUPACethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(C(=O)N4CCOCC4)ccc32)n1
InChIInChI=1S/C26H26N4O6S2/c1-2-36-25(32)22-16-37-26(28-22)30-15-19(13-17-3-6-20(7-4-17)38(27,33)34)21-14-18(5-8-23(21)30)24(31)29-9-11-35-12-10-29/h3-8,14-16H,2,9-13H2,1H3,(H2,27,33,34)
InChIKeyDZPKWOLQMNKKMX-UHFFFAOYSA-N
MW554.65 g/mol
LogP2.97
Rot. Bonds7

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

ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121457782) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID121457782
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC Nameethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(C(=O)N4CCOCC4)ccc32)n1
InChIInChI=1S/C26H26N4O6S2/c1-2-36-25(32)22-16-37-26(28-22)30-15-19(13-17-3-6-20(7-4-17)38(27,33)34)21-14-18(5-8-23(21)30)24(31)29-9-11-35-12-10-29/h3-8,14-16H,2,9-13H2,1H3,(H2,27,33,34)
InChIKeyDZPKWOLQMNKKMX-UHFFFAOYSA-N
XLogP2.97
TPSA133.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate (CID 121457782) is ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(C(=O)N4CCOCC4)ccc32)n1.
What is the InChIKey of ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DZPKWOLQMNKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-2-36-25(32)22-16-37-26(28-22)30-15-19(13-17-3-6-20(7-4-17)38(27,33)34)21-14-18(5-8-23(21)30)24(31)29-9-11-35-12-10-29/h3-8,14-16H,2,9-13H2,1H3,(H2,27,33,34).
What are the key properties of ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(morpholine-4-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121457782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).