methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H17N3O4S — CID 2140260

IUPACmethyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C23H17N3O4S/c1-12-16(22(29)30-2)18(13-8-4-3-5-9-13)26-21(28)19(31-23(26)24-12)17-14-10-6-7-11-15(14)25-20(17)27/h3-11,18H,1-2H3,(H,25,27)/b19-17+/t18-/m1/s1
InChIKeyWTDSOXDVJNWKHG-SELCWUDQSA-N
MW431.47 g/mol
LogP1.73
Rot. Bonds2

About methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2140260) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2140260
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Namemethyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C23H17N3O4S/c1-12-16(22(29)30-2)18(13-8-4-3-5-9-13)26-21(28)19(31-23(26)24-12)17-14-10-6-7-11-15(14)25-20(17)27/h3-11,18H,1-2H3,(H,25,27)/b19-17+/t18-/m1/s1
InChIKeyWTDSOXDVJNWKHG-SELCWUDQSA-N
XLogP1.73
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S)-7-methyl-5-(4-methylphenyl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 999922
ethyl (2Z)-5-(4-fluorophenyl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23095792
ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140307
(2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126127530
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052888
(2E,5R)-7-methyl-5-(5-methylfuran-2-yl)-N-(2-methylphenyl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2140391
5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4623641
propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117025
ethyl (2Z,5S)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126115879
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126127831
ethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3661338
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720208

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2140260) is methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WTDSOXDVJNWKHG-SELCWUDQSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-12-16(22(29)30-2)18(13-8-4-3-5-9-13)26-21(28)19(31-23(26)24-12)17-14-10-6-7-11-15(14)25-20(17)27/h3-11,18H,1-2H3,(H,25,27)/b19-17+/t18-/m1/s1.
What are the key properties of methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-7-methyl-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2140260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).