prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H24N4O5S — CID 42830067

IUPACprop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24N4O5S/c1-3-11-32-22(29)20-15(2)24-23-26(21(20)16-7-6-8-17(12-16)27(30)31)18(14-33-23)13-19(28)25-9-4-5-10-25/h3,6-8,12,14,21H,1,4-5,9-11,13H2,2H3
InChIKeyMSCMQPQUOZHSGW-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.91
Rot. Bonds7

About prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830067) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42830067
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Nameprop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24N4O5S/c1-3-11-32-22(29)20-15(2)24-23-26(21(20)16-7-6-8-17(12-16)27(30)31)18(14-33-23)13-19(28)25-9-4-5-10-25/h3,6-8,12,14,21H,1,4-5,9-11,13H2,2H3
InChIKeyMSCMQPQUOZHSGW-UHFFFAOYSA-N
XLogP3.91
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357771
prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357772
prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828982
ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210108
2-[7-methyl-5-(3-nitrophenyl)-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 46144981
prop-2-enyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98429673
prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98270710
ethyl 7-methyl-5-(4-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829290
prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98424862
ethyl 5-(3-fluorophenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828082
prop-2-enyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98355674
prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98424856

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830067) is prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MSCMQPQUOZHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-3-11-32-22(29)20-15(2)24-23-26(21(20)16-7-6-8-17(12-16)27(30)31)18(14-33-23)13-19(28)25-9-4-5-10-25/h3,6-8,12,14,21H,1,4-5,9-11,13H2,2H3.
What are the key properties of prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-methyl-5-(3-nitrophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).