methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H25N3O4S2 — CID 73254308

IUPACmethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCn1c(C)cc(/C=c2\sc3n(c2=O)C(c2cccs2)C(C(=O)OC)=C(C)N=3)c1C
InChIInChI=1S/C23H25N3O4S2/c1-13-11-16(15(3)25(13)8-9-29-4)12-18-21(27)26-20(17-7-6-10-31-17)19(22(28)30-5)14(2)24-23(26)32-18/h6-7,10-12,20H,8-9H2,1-5H3/b18-12-
InChIKeyNKARSOLLFJSBPG-PDGQHHTCSA-N
MW471.60 g/mol
LogP2.53
Rot. Bonds6

About methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 73254308) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID73254308
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Namemethyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCn1c(C)cc(/C=c2\sc3n(c2=O)C(c2cccs2)C(C(=O)OC)=C(C)N=3)c1C
InChIInChI=1S/C23H25N3O4S2/c1-13-11-16(15(3)25(13)8-9-29-4)12-18-21(27)26-20(17-7-6-10-31-17)19(22(28)30-5)14(2)24-23(26)32-18/h6-7,10-12,20H,8-9H2,1-5H3/b18-12-
InChIKeyNKARSOLLFJSBPG-PDGQHHTCSA-N
XLogP2.53
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 7-methyl-3-oxo-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23731773
methyl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23853968
methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23853725
methyl (2E)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303739
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 981955
(2E,5R)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1278372
methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 985134
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 (2Z,5R)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2297097
ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286203
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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 73254308) is methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]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 methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCn1c(C)cc(/C=c2\sc3n(c2=O)C(c2cccs2)C(C(=O)OC)=C(C)N=3)c1C.
What is the InChIKey of methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NKARSOLLFJSBPG-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-13-11-16(15(3)25(13)8-9-29-4)12-18-21(27)26-20(17-7-6-10-31-17)19(22(28)30-5)14(2)24-23(26)32-18/h6-7,10-12,20H,8-9H2,1-5H3/b18-12-.
What are the key properties of methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 73254308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).