dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C24H20N2O5S — CID 4528694

IUPACdimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCOC(=O)C1=C(N)n2c(sc(=Cc3ccccc3)c2=O)=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-30-23(28)18-17(15-11-7-4-8-12-15)19(24(29)31-2)22-26(20(18)25)21(27)16(32-22)13-14-9-5-3-6-10-14/h3-13,17H,25H2,1-2H3
InChIKeyJZVXXKCISRTHDW-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.16
Rot. Bonds4

About dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 4528694) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID4528694
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namedimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCOC(=O)C1=C(N)n2c(sc(=Cc3ccccc3)c2=O)=C(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-30-23(28)18-17(15-11-7-4-8-12-15)19(24(29)31-2)22-26(20(18)25)21(27)16(32-22)13-14-9-5-3-6-10-14/h3-13,17H,25H2,1-2H3
InChIKeyJZVXXKCISRTHDW-UHFFFAOYSA-N
XLogP1.16
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl (2Z)-5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 6141149
dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 647064
6-O-methyl 8-O-propan-2-yl 5-amino-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 3699219
ethyl (2E)-5-amino-2-benzylidene-3-oxo-7-phenyl-8-(phenylcarbamoyl)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 17272954
8-O-ethyl 6-O-methyl 5-amino-7-(3-bromophenyl)-2-[(3-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4283097
8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 44663110
methyl 5-amino-6-(benzenesulfonyl)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 4921948
methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129444240
ethyl 5-amino-2-benzylidene-8-cyano-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
CID 3772907
ethyl 5-amino-6-(benzenesulfonyl)-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3125792
(2E)-5-amino-6-benzoyl-7-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 6386268
diethyl (2Z,7R)-5-amino-7-(4-bromophenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 92907443

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 4528694) is dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is COC(=O)C1=C(N)n2c(sc(=Cc3ccccc3)c2=O)=C(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is JZVXXKCISRTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-23(28)18-17(15-11-7-4-8-12-15)19(24(29)31-2)22-26(20(18)25)21(27)16(32-22)13-14-9-5-3-6-10-14/h3-13,17H,25H2,1-2H3.
What are the key properties of dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 448.50 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-2-benzylidene-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 4528694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).