ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H34Cl2N2O6S — CID 126039812

IUPACethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccc(Cl)c(Cl)c4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C38H34Cl2N2O6S/c1-6-46-37(44)34-22(4)41-38-42(35(34)25-13-16-31(48-21(2)3)32(18-25)45-5)36(43)33(49-38)19-27-26-10-8-7-9-24(26)12-15-30(27)47-20-23-11-14-28(39)29(40)17-23/h7-19,21,35H,6,20H2,1-5H3/b33-19+/t35-/m0/s1
InChIKeyFBPCMLVLMZCKLH-KXBQFYOSSA-N
MW717.67 g/mol
LogP7.63
Rot. Bonds10

About ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039812) has the molecular formula C38H34Cl2N2O6S and a molecular weight of 717.67 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126039812
Molecular FormulaC38H34Cl2N2O6S
Molecular Weight717.67 g/mol
Exact Mass716.15
IUPAC Nameethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccc(Cl)c(Cl)c4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C38H34Cl2N2O6S/c1-6-46-37(44)34-22(4)41-38-42(35(34)25-13-16-31(48-21(2)3)32(18-25)45-5)36(43)33(49-38)19-27-26-10-8-7-9-24(26)12-15-30(27)47-20-23-11-14-28(39)29(40)17-23/h7-19,21,35H,6,20H2,1-5H3/b33-19+/t35-/m0/s1
InChIKeyFBPCMLVLMZCKLH-KXBQFYOSSA-N
XLogP7.63
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.67
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043277
ethyl (2E,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043977
ethyl (2E,5R)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041294
ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044710
ethyl (2Z,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040323
ethyl (2Z,5S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045963
ethyl (2Z,5S)-2-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041049
ethyl (2E,5R)-2-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044805
ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036146
ethyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041542
ethyl (2Z,5R)-2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036753
ethyl (2Z,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042734

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039812) is ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccc(Cl)c(Cl)c4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FBPCMLVLMZCKLH-KXBQFYOSSA-N. The full InChI is InChI=1S/C38H34Cl2N2O6S/c1-6-46-37(44)34-22(4)41-38-42(35(34)25-13-16-31(48-21(2)3)32(18-25)45-5)36(43)33(49-38)19-27-26-10-8-7-9-24(26)12-15-30(27)47-20-23-11-14-28(39)29(40)17-23/h7-19,21,35H,6,20H2,1-5H3/b33-19+/t35-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 717.67 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).