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

C29H22Cl2N2O6S — CID 126006094

IUPACethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C29H22Cl2N2O6S/c1-4-38-28(36)24-15(2)32-29-33(25(24)18-7-5-6-8-20(18)30)26(34)23(40-29)14-17-10-12-22(39-17)16-9-11-19(21(31)13-16)27(35)37-3/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m0/s1
InChIKeyLIHPVLVVDPHCHN-PNZYDNNZSA-N
MW597.48 g/mol
LogP5.15
Rot. Bonds6

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

ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126006094) has the molecular formula C29H22Cl2N2O6S and a molecular weight of 597.48 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126006094
Molecular FormulaC29H22Cl2N2O6S
Molecular Weight597.48 g/mol
Exact Mass596.06
IUPAC Nameethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C29H22Cl2N2O6S/c1-4-38-28(36)24-15(2)32-29-33(25(24)18-7-5-6-8-20(18)30)26(34)23(40-29)14-17-10-12-22(39-17)16-9-11-19(21(31)13-16)27(35)37-3/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m0/s1
InChIKeyLIHPVLVVDPHCHN-PNZYDNNZSA-N
XLogP5.15
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-chloro-4-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126002518
ethyl (5R)-5-(2-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442262
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256625
ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600335
ethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98125136
5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126013891
ethyl (2Z,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2255471
2-chloro-4-[5-[[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 129442117
3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 124585304
ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042283
2-chloro-4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2721506
2-chloro-4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2208206

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126006094) is ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OC)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LIHPVLVVDPHCHN-PNZYDNNZSA-N. The full InChI is InChI=1S/C29H22Cl2N2O6S/c1-4-38-28(36)24-15(2)32-29-33(25(24)18-7-5-6-8-20(18)30)26(34)23(40-29)14-17-10-12-22(39-17)16-9-11-19(21(31)13-16)27(35)37-3/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m0/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126006094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).