2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane

C26H28N4O4S2 — CID 145116568

IUPAC2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)cc1
InChIInChI=1S/C24H22N4O4S2.C2H6/c25-34-18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-33-24)23(30)31)21-6-3-16(12-19(17)21)22(29)27-7-9-32-10-8-27;1-2/h1-6,12-14H,7-11,25H2,(H,30,31);1-2H3
InChIKeyMHJKJOPEYVMWSS-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.84
Rot. Bonds6

About 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane

2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane (PubChem CID 145116568) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
PubChem CID145116568
Molecular FormulaC26H28N4O4S2
Molecular Weight524.67 g/mol
Exact Mass524.16
IUPAC Name2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)cc1
InChIInChI=1S/C24H22N4O4S2.C2H6/c25-34-18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-33-24)23(30)31)21-6-3-16(12-19(17)21)22(29)27-7-9-32-10-8-27;1-2/h1-6,12-14H,7-11,25H2,(H,30,31);1-2H3
InChIKeyMHJKJOPEYVMWSS-UHFFFAOYSA-N
XLogP4.84
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-(2-fluorobenzyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461828
2-(5-(2-fluorophenyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461830
2-(3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461631
2-(6-(morpholinomethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461798
2-(4-(morpholinomethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461829
Ethyl 5-methyl-2-[3-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]propanoylamino]-1,3-thiazole-4-carboxylate
CID 145953760
Ethyl 2-[3-(4-fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylate
CID 66998166
2-[3-[(4-Aminosulfanylphenyl)methyl]-5-[(2-fluorophenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145116571
2-[3-[(4-Aminosulfanylphenyl)methyl]-5-(2-fluorophenyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145116594
2-[3-(4-Fluorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-thiazole-4-carboxylic acid
CID 153864381
2-[5-(2-Fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157809708
2-(6-(morpholine-4-carbonyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121457738

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
The IUPAC name of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane (CID 145116568) is 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane.
What is the SMILES notation for 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
The canonical SMILES for 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane is CC.NSc1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(C(=O)N4CCOCC4)cc23)cc1.
What is the InChIKey of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
The InChIKey is MHJKJOPEYVMWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2.C2H6/c25-34-18-4-1-15(2-5-18)11-17-13-28(24-26-20(14-33-24)23(30)31)21-6-3-16(12-19(17)21)22(29)27-7-9-32-10-8-27;1-2/h1-6,12-14H,7-11,25H2,(H,30,31);1-2H3.
What are the key properties of 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane has a molecular weight of 524.67 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-aminosulfanylphenyl)methyl]-5-(morpholine-4-carbonyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane is sourced from PubChem (CID 145116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).