ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C28H25N5O4S2 — CID 121461740

IUPACethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2N)n1
InChIInChI=1S/C28H25N5O4S2/c1-2-37-27(34)24-17-38-28(31-24)33-26(29)23(15-18-11-13-22(14-12-18)39(30,35)36)25(32-33)21-10-6-9-20(16-21)19-7-4-3-5-8-19/h3-14,16-17H,2,15,29H2,1H3,(H2,30,35,36)
InChIKeyXIJWMXAIRLMREW-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.66
Rot. Bonds8

About ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121461740) has the molecular formula C28H25N5O4S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID121461740
Molecular FormulaC28H25N5O4S2
Molecular Weight559.67 g/mol
Exact Mass559.13
IUPAC Nameethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2N)n1
InChIInChI=1S/C28H25N5O4S2/c1-2-37-27(34)24-17-38-28(31-24)33-26(29)23(15-18-11-13-22(14-12-18)39(30,35)36)25(32-33)21-10-6-9-20(16-21)19-7-4-3-5-8-19/h3-14,16-17H,2,15,29H2,1H3,(H2,30,35,36)
InChIKeyXIJWMXAIRLMREW-UHFFFAOYSA-N
XLogP4.66
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

CID 162317102
CID 162317102
CID 162332612
CID 162332612
2-[5-cyclohexyl-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135335770
2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121457779
4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
CID 139318955
CID 140913306
CID 140913306
4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid
CID 139319059
ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 67071978
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842
ethyl 2-[4-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]methyl]-3-(3-bromo-4-fluorophenyl)-5-ethylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 162358562
2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 163407850
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 121461740) is ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2N)n1.
What is the InChIKey of ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is XIJWMXAIRLMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S2/c1-2-37-27(34)24-17-38-28(31-24)33-26(29)23(15-18-11-13-22(14-12-18)39(30,35)36)25(32-33)21-10-6-9-20(16-21)19-7-4-3-5-8-19/h3-14,16-17H,2,15,29H2,1H3,(H2,30,35,36).
What are the key properties of ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121461740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).