ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24Cl2N2O6S — CID 98119324

IUPACethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H24Cl2N2O6S/c1-3-38-30(37)27-17(2)34-31-35(28(27)19-8-10-24-25(13-19)41-16-40-24)29(36)26(42-31)12-18-5-4-6-22(11-18)39-15-20-7-9-21(32)14-23(20)33/h4-14,28H,3,15-16H2,1-2H3/b26-12-/t28-/m1/s1
InChIKeyNGYIJBDGLSKHST-UWRMONIRSA-N
MW623.51 g/mol
LogP5.41
Rot. Bonds7

About ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98119324) has the molecular formula C31H24Cl2N2O6S and a molecular weight of 623.51 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98119324
Molecular FormulaC31H24Cl2N2O6S
Molecular Weight623.51 g/mol
Exact Mass622.07
IUPAC Nameethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H24Cl2N2O6S/c1-3-38-30(37)27-17(2)34-31-35(28(27)19-8-10-24-25(13-19)41-16-40-24)29(36)26(42-31)12-18-5-4-6-22(11-18)39-15-20-7-9-21(32)14-23(20)33/h4-14,28H,3,15-16H2,1-2H3/b26-12-/t28-/m1/s1
InChIKeyNGYIJBDGLSKHST-UWRMONIRSA-N
XLogP5.41
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5287105
ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119349
ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3112444
ethyl (2E,5S)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044828
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1026851
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98336310
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 134106316
ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3117855
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256310
ethyl (2Z,5R)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257118
ethyl (2E,5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(3,4-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687901
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99652140

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98119324) is ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NGYIJBDGLSKHST-UWRMONIRSA-N. The full InChI is InChI=1S/C31H24Cl2N2O6S/c1-3-38-30(37)27-17(2)34-31-35(28(27)19-8-10-24-25(13-19)41-16-40-24)29(36)26(42-31)12-18-5-4-6-22(11-18)39-15-20-7-9-21(32)14-23(20)33/h4-14,28H,3,15-16H2,1-2H3/b26-12-/t28-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98119324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).