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

C24H18FN3O4S — CID 23095792

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O4S/c1-3-32-23(31)17-12(2)26-24-28(19(17)13-8-10-14(25)11-9-13)22(30)20(33-24)18-15-6-4-5-7-16(15)27-21(18)29/h4-11,19H,3H2,1-2H3,(H,27,29)/b20-18-
InChIKeyDAWKJCRPCLXXQB-ZZEZOPTASA-N
MW463.49 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 23095792) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23095792
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C24H18FN3O4S/c1-3-32-23(31)17-12(2)26-24-28(19(17)13-8-10-14(25)11-9-13)22(30)20(33-24)18-15-6-4-5-7-16(15)27-21(18)29/h4-11,19H,3H2,1-2H3,(H,27,29)/b20-18-
InChIKeyDAWKJCRPCLXXQB-ZZEZOPTASA-N
XLogP2.26
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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,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
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,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,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)-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,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 (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
ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117380
ethyl (2Z,5S)-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 126127032
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is DAWKJCRPCLXXQB-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-3-32-23(31)17-12(2)26-24-28(19(17)13-8-10-14(25)11-9-13)22(30)20(33-24)18-15-6-4-5-7-16(15)27-21(18)29/h4-11,19H,3H2,1-2H3,(H,27,29)/b20-18-.
What are the key properties of 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?
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 has a molecular weight of 463.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23095792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).