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

C22H26ClN3O3S — CID 42827798

IUPACethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1ccccc1Cl
InChIInChI=1S/C22H26ClN3O3S/c1-5-25(6-2)18(27)12-15-13-30-22-24-14(4)19(21(28)29-7-3)20(26(15)22)16-10-8-9-11-17(16)23/h8-11,13,20H,5-7,12H2,1-4H3
InChIKeyIIIQKEJSYPTMLT-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.74
Rot. Bonds7

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

ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827798) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42827798
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Nameethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1ccccc1Cl
InChIInChI=1S/C22H26ClN3O3S/c1-5-25(6-2)18(27)12-15-13-30-22-24-14(4)19(21(28)29-7-3)20(26(15)22)16-10-8-9-11-17(16)23/h8-11,13,20H,5-7,12H2,1-4H3
InChIKeyIIIQKEJSYPTMLT-UHFFFAOYSA-N
XLogP4.74
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356468
ethyl 5-(2-chlorophenyl)-3-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827795
ethyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827584
2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357043
5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827827
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
5-(2-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827823
ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357392
benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828872
methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293783
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
benzyl (5R)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204051

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827798) is ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(CC)CC)N2C1c1ccccc1Cl.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IIIQKEJSYPTMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-5-25(6-2)18(27)12-15-13-30-22-24-14(4)19(21(28)29-7-3)20(26(15)22)16-10-8-9-11-17(16)23/h8-11,13,20H,5-7,12H2,1-4H3.
What are the key properties of ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 447.99 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).