methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate

C21H20N4O4S — CID 75466093

IUPACmethyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1-c1ccccc1
InChIInChI=1S/C21H20N4O4S/c1-29-20(28)18-19(13-7-3-2-4-8-13)30-21(23-18)22-16(26)12-25-17(27)11-14-9-5-6-10-15(14)24-25/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,22,23,26)
InChIKeyIACSRDIXYOUFFB-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 75466093) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID75466093
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Namemethyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1-c1ccccc1
InChIInChI=1S/C21H20N4O4S/c1-29-20(28)18-19(13-7-3-2-4-8-13)30-21(23-18)22-16(26)12-25-17(27)11-14-9-5-6-10-15(14)24-25/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,22,23,26)
InChIKeyIACSRDIXYOUFFB-UHFFFAOYSA-N
XLogP2.67
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate (CID 75466093) is methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2nc3c(cc2=O)CCCC3)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is IACSRDIXYOUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-29-20(28)18-19(13-7-3-2-4-8-13)30-21(23-18)22-16(26)12-25-17(27)11-14-9-5-6-10-15(14)24-25/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,22,23,26).
What are the key properties of methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75466093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).