methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32N2O6S — CID 98143554

IUPACmethyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H32N2O6S/c1-17(2)13-14-37-22-12-7-19(15-23(22)35-5)16-24-27(32)31-26(20-8-10-21(34-4)11-9-20)25(28(33)36-6)18(3)30-29(31)38-24/h7-12,15-17,26H,13-14H2,1-6H3/b24-16+/t26-/m1/s1
InChIKeyGSLKNZJIQYHSGY-OCEWKHMESA-N
MW536.65 g/mol
LogP3.85
Rot. Bonds9

About methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143554) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98143554
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Namemethyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H32N2O6S/c1-17(2)13-14-37-22-12-7-19(15-23(22)35-5)16-24-27(32)31-26(20-8-10-21(34-4)11-9-20)25(28(33)36-6)18(3)30-29(31)38-24/h7-12,15-17,26H,13-14H2,1-6H3/b24-16+/t26-/m1/s1
InChIKeyGSLKNZJIQYHSGY-OCEWKHMESA-N
XLogP3.85
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6536376
methyl (2Z)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6088089
methyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6168350
propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27283413
methyl 2-[(4-butoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5118503
ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5049169
methyl (2Z,5R)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27280712
methyl 2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4628031
propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143532
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858326
methyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6168357
prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4629486

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143554) is methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GSLKNZJIQYHSGY-OCEWKHMESA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-17(2)13-14-37-22-12-7-19(15-23(22)35-5)16-24-27(32)31-26(20-8-10-21(34-4)11-9-20)25(28(33)36-6)18(3)30-29(31)38-24/h7-12,15-17,26H,13-14H2,1-6H3/b24-16+/t26-/m1/s1.
What are the key properties of methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).