ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H32BrClN2O8S — CID 99658058

IUPACethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n21
InChIInChI=1S/C31H32BrClN2O8S/c1-6-11-42-22-10-9-19(33)15-20(22)27-26(30(38)41-8-3)17(4)34-31-35(27)29(37)24(44-31)14-18-12-21(32)28(23(13-18)40-7-2)43-16-25(36)39-5/h9-10,12-15,27H,6-8,11,16H2,1-5H3/b24-14-/t27-/m0/s1
InChIKeyRSMPCVJASXVKMA-CJIXEESDSA-N
MW708.03 g/mol
LogP4.95
Rot. Bonds12

About ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99658058) has the molecular formula C31H32BrClN2O8S and a molecular weight of 708.03 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID99658058
Molecular FormulaC31H32BrClN2O8S
Molecular Weight708.03 g/mol
Exact Mass706.08
IUPAC Nameethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n21
InChIInChI=1S/C31H32BrClN2O8S/c1-6-11-42-22-10-9-19(33)15-20(22)27-26(30(38)41-8-3)17(4)34-31-35(27)29(37)24(44-31)14-18-12-21(32)28(23(13-18)40-7-2)43-16-25(36)39-5/h9-10,12-15,27H,6-8,11,16H2,1-5H3/b24-14-/t27-/m0/s1
InChIKeyRSMPCVJASXVKMA-CJIXEESDSA-N
XLogP4.95
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.03
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126011068
ethyl (2Z,5S)-2-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)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 126052247
ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)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 126055309
ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)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 126036668
ethyl (2E,5S)-2-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]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 126038926
ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)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 126051767
ethyl (2E,5R)-2-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)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 126045799
ethyl 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4672122
ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-iodophenyl)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 126056981
ethyl (2Z,5R)-2-[(4-chlorophenyl)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 126043035
ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-bromophenyl)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 126048227
methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3906102

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99658058) is ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C\c3cc(Br)c(OCC(=O)OC)c(OCC)c3)c(=O)n21.
What is the InChIKey of ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RSMPCVJASXVKMA-CJIXEESDSA-N. The full InChI is InChI=1S/C31H32BrClN2O8S/c1-6-11-42-22-10-9-19(33)15-20(22)27-26(30(38)41-8-3)17(4)34-31-35(27)29(37)24(44-31)14-18-12-21(32)28(23(13-18)40-7-2)43-16-25(36)39-5/h9-10,12-15,27H,6-8,11,16H2,1-5H3/b24-14-/t27-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 708.03 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-5-(5-chloro-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99658058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).