prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H26ClN3O3S — CID 42829029

IUPACprop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-5-12-30-22(29)20-15(4)25-23-27(21(20)16-8-10-17(24)11-9-16)18(14-31-23)13-19(28)26(6-2)7-3/h5,8-11,14,21H,1,6-7,12-13H2,2-4H3
InChIKeyKOLNNNGNEUPFII-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.90
Rot. Bonds8

About prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829029) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42829029
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Nameprop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-5-12-30-22(29)20-15(4)25-23-27(21(20)16-8-10-17(24)11-9-16)18(14-31-23)13-19(28)26(6-2)7-3/h5,8-11,14,21H,1,6-7,12-13H2,2-4H3
InChIKeyKOLNNNGNEUPFII-UHFFFAOYSA-N
XLogP4.90
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827798
methyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829153
ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829293
tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98294004
2-methoxyethyl 3-[2-(diethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829920
ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827584
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
prop-2-enyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358173
prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358174
prop-2-enyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358406
(5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98358434
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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829029) is prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KOLNNNGNEUPFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-5-12-30-22(29)20-15(4)25-23-27(21(20)16-8-10-17(24)11-9-16)18(14-31-23)13-19(28)26(6-2)7-3/h5,8-11,14,21H,1,6-7,12-13H2,2-4H3.
What are the key properties of prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 460.00 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).