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

C25H21N3O4S — CID 999922

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2sc(=C3C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C25H21N3O4S/c1-4-32-24(31)18-14(3)26-25-28(20(18)15-11-9-13(2)10-12-15)23(30)21(33-25)19-16-7-5-6-8-17(16)27-22(19)29/h5-12,20H,4H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyGYCDNPNQITUCBI-FQEVSTJZSA-N
MW459.53 g/mol
LogP2.43
Rot. Bonds3

About 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

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 (PubChem CID 999922) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID999922
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2sc(=C3C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C25H21N3O4S/c1-4-32-24(31)18-14(3)26-25-28(20(18)15-11-9-13(2)10-12-15)23(30)21(33-25)19-16-7-5-6-8-17(16)27-22(19)29/h5-12,20H,4H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyGYCDNPNQITUCBI-FQEVSTJZSA-N
XLogP2.43
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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 (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
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,5R)-5-(4-fluorophenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118089
ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126126442
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
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 5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3777422
ethyl (2Z,5R)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126127030

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is GYCDNPNQITUCBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-4-32-24(31)18-14(3)26-25-28(20(18)15-11-9-13(2)10-12-15)23(30)21(33-25)19-16-7-5-6-8-17(16)27-22(19)29/h5-12,20H,4H2,1-3H3,(H,27,29)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.53 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 999922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).