ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H21Cl3N2O4S — CID 99652031

IUPACethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H21Cl3N2O4S/c1-2-40-31(39)27-28(18-6-4-3-5-7-18)36-32-37(29(27)19-8-11-21(33)12-9-19)30(38)26(42-32)17-22-13-15-25(41-22)20-10-14-23(34)24(35)16-20/h3-17,29H,2H2,1H3/b26-17-/t29-/m0/s1
InChIKeyPOBIGECTSAXQNC-FQWZWQHVSA-N
MW635.96 g/mol
LogP7.16
Rot. Bonds6

About ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99652031) has the molecular formula C32H21Cl3N2O4S and a molecular weight of 635.96 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID99652031
Molecular FormulaC32H21Cl3N2O4S
Molecular Weight635.96 g/mol
Exact Mass634.03
IUPAC Nameethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H21Cl3N2O4S/c1-2-40-31(39)27-28(18-6-4-3-5-7-18)36-32-37(29(27)19-8-11-21(33)12-9-19)30(38)26(42-32)17-22-13-15-25(41-22)20-10-14-23(34)24(35)16-20/h3-17,29H,2H2,1H3/b26-17-/t29-/m0/s1
InChIKeyPOBIGECTSAXQNC-FQWZWQHVSA-N
XLogP7.16
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.96
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586706
ethyl (2Z,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586842
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207596
ethyl 5-(4-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5082911
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586406
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229221
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207432
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
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557432
2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124601937
ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126008889
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557334

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99652031) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is POBIGECTSAXQNC-FQWZWQHVSA-N. The full InChI is InChI=1S/C32H21Cl3N2O4S/c1-2-40-31(39)27-28(18-6-4-3-5-7-18)36-32-37(29(27)19-8-11-21(33)12-9-19)30(38)26(42-32)17-22-13-15-25(41-22)20-10-14-23(34)24(35)16-20/h3-17,29H,2H2,1H3/b26-17-/t29-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 635.96 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99652031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).