propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23ClN2O5S — CID 3391651

IUPACpropan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-14(2)34-25(32)21-15(3)28-26-29(22(21)17-7-9-18(10-8-17)24(31)33-4)23(30)20(35-26)13-16-5-11-19(27)12-6-16/h5-14,22H,1-4H3
InChIKeyKDHVLXLOXGIXDW-UHFFFAOYSA-N
MW511.00 g/mol
LogP3.63
Rot. Bonds5

About propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3391651) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3391651
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Namepropan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C26H23ClN2O5S/c1-14(2)34-25(32)21-15(3)28-26-29(22(21)17-7-9-18(10-8-17)24(31)33-4)23(30)20(35-26)13-16-5-11-19(27)12-6-16/h5-14,22H,1-4H3
InChIKeyKDHVLXLOXGIXDW-UHFFFAOYSA-N
XLogP3.63
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131954
ethyl (2E)-5-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343689
propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3398829
propan-2-yl 5-(4-chlorophenyl)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3986794
propan-2-yl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021400
methyl (2Z,5S)-2-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248965
methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4538887
methyl 4-[(E)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
CID 126102004
propan-2-yl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6010098
propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307456
prop-2-enyl 5-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117379
propan-2-yl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4568475

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3391651) is propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(Cl)cc4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KDHVLXLOXGIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-14(2)34-25(32)21-15(3)28-26-29(22(21)17-7-9-18(10-8-17)24(31)33-4)23(30)20(35-26)13-16-5-11-19(27)12-6-16/h5-14,22H,1-4H3.
What are the key properties of propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 511.00 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3391651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).