ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25ClN2O6S — CID 126028055

IUPACethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC)c(Cl)c3)c2=O)=N1
InChIInChI=1S/C27H25ClN2O6S/c1-4-6-18-23(26(32)34-5-2)24(16-8-10-20-21(13-16)36-14-35-20)30-25(31)22(37-27(30)29-18)12-15-7-9-19(33-3)17(28)11-15/h7-13,24H,4-6,14H2,1-3H3/b22-12+/t24-/m0/s1
InChIKeyJNGAWDGIYJHBAO-XOBACGFXSA-N
MW541.03 g/mol
LogP3.97
Rot. Bonds7

About ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028055) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126028055
Molecular FormulaC27H25ClN2O6S
Molecular Weight541.03 g/mol
Exact Mass540.11
IUPAC Nameethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC)c(Cl)c3)c2=O)=N1
InChIInChI=1S/C27H25ClN2O6S/c1-4-6-18-23(26(32)34-5-2)24(16-8-10-20-21(13-16)36-14-35-20)30-25(31)22(37-27(30)29-18)12-15-7-9-19(33-3)17(28)11-15/h7-13,24H,4-6,14H2,1-3H3/b22-12+/t24-/m0/s1
InChIKeyJNGAWDGIYJHBAO-XOBACGFXSA-N
XLogP3.97
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207994
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126170131
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229241
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229240
ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126030436
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289869
ethyl (2E,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037697
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)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337097
ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646947
ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441549
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126156137

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028055) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(OC)c(Cl)c3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JNGAWDGIYJHBAO-XOBACGFXSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-4-6-18-23(26(32)34-5-2)24(16-8-10-20-21(13-16)36-14-35-20)30-25(31)22(37-27(30)29-18)12-15-7-9-19(33-3)17(28)11-15/h7-13,24H,4-6,14H2,1-3H3/b22-12+/t24-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).