2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24N2O5S2 — CID 23907074

IUPAC2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(C=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1
InChIInChI=1S/C25H24N2O5S2/c1-14(2)13-32-24(30)20-15(3)26-25-27(21(20)18-6-5-11-33-18)22(28)19(34-25)12-16-7-9-17(10-8-16)23(29)31-4/h5-12,14,21H,13H2,1-4H3
InChIKeyUUCBKGPNHNOGBR-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.28
Rot. Bonds6

About 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23907074) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID23907074
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Name2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ccc(C=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1
InChIInChI=1S/C25H24N2O5S2/c1-14(2)13-32-24(30)20-15(3)26-25-27(21(20)18-6-5-11-33-18)22(28)19(34-25)12-16-7-9-17(10-8-16)23(29)31-4/h5-12,14,21H,13H2,1-4H3
InChIKeyUUCBKGPNHNOGBR-UHFFFAOYSA-N
XLogP3.28
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5096909
2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069241
2-methylpropyl 2-[(4-fluorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3395321
methyl (5R)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444939
methyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6374768
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955
methyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92958537
2-methylpropyl (2Z,5S)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1328460
2-methylpropyl (2Z,5R)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1328462
ethyl 2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871410
2-methylpropyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27283442
ethyl 2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871633

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23907074) is 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C=c2sc3n(c2=O)C(c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1.
What is the InChIKey of 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UUCBKGPNHNOGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-14(2)13-32-24(30)20-15(3)26-25-27(21(20)18-6-5-11-33-18)22(28)19(34-25)12-16-7-9-17(10-8-16)23(29)31-4/h5-12,14,21H,13H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).