ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H24N2O5S2 — CID 23768818

IUPACethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIInChI=1S/C28H24N2O5S2/c1-4-35-27(32)23-24(18-9-6-5-7-10-18)29-28-30(25(23)21-11-8-14-36-21)26(31)22(37-28)16-17-12-13-19(33-2)20(15-17)34-3/h5-16,25H,4H2,1-3H3
InChIKeyPVYDDZNSLAEWGV-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23768818) has the molecular formula C28H24N2O5S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID23768818
Molecular FormulaC28H24N2O5S2
Molecular Weight532.64 g/mol
Exact Mass532.11
IUPAC Nameethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIInChI=1S/C28H24N2O5S2/c1-4-35-27(32)23-24(18-9-6-5-7-10-18)29-28-30(25(23)21-11-8-14-36-21)26(31)22(37-28)16-17-12-13-19(33-2)20(15-17)34-3/h5-16,25H,4H2,1-3H3
InChIKeyPVYDDZNSLAEWGV-UHFFFAOYSA-N
XLogP4.01
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717588
ethyl (2Z,5R)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717585
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717587
ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3645709
ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99667726
ethyl (2E,5R)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98070634
ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19574809
benzyl (2E,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98146475
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168273
ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21234499
ethyl (5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442932
ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23768818) is ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2C1c1cccs1.
What is the InChIKey of ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PVYDDZNSLAEWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S2/c1-4-35-27(32)23-24(18-9-6-5-7-10-18)29-28-30(25(23)21-11-8-14-36-21)26(31)22(37-28)16-17-12-13-19(33-2)20(15-17)34-3/h5-16,25H,4H2,1-3H3.
What are the key properties of ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23768818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).