ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O7S — CID 6274370

IUPACethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H30N4O7S/c1-7-42-30(37)27-18(3)32-31-34(28(27)20-8-13-24(40-5)25(15-20)41-6)29(36)26(43-31)16-21-14-17(2)33(19(21)4)22-9-11-23(12-10-22)35(38)39/h8-16,28H,7H2,1-6H3/b26-16-
InChIKeyPYBFTGQGPRGPBA-QQXSKIMKSA-N
MW602.67 g/mol
LogP4.13
Rot. Bonds8

About ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6274370) has the molecular formula C31H30N4O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID6274370
Molecular FormulaC31H30N4O7S
Molecular Weight602.67 g/mol
Exact Mass602.18
IUPAC Nameethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H30N4O7S/c1-7-42-30(37)27-18(3)32-31-34(28(27)20-8-13-24(40-5)25(15-20)41-6)29(36)26(43-31)16-21-14-17(2)33(19(21)4)22-9-11-23(12-10-22)35(38)39/h8-16,28H,7H2,1-6H3/b26-16-
InChIKeyPYBFTGQGPRGPBA-QQXSKIMKSA-N
XLogP4.13
TPSA127.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92905029
ethyl 2-[[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3453313
ethyl (2E)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206644
ethyl (2Z,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649510
ethyl (2Z,5R)-2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047182
4-[3-[[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 129444787
4-[3-[[(5S)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 129444788
4-[3-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126046210
ethyl (2Z,5R)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039526
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557498
ethyl (5R)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443227
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256733

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6274370) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PYBFTGQGPRGPBA-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H30N4O7S/c1-7-42-30(37)27-18(3)32-31-34(28(27)20-8-13-24(40-5)25(15-20)41-6)29(36)26(43-31)16-21-14-17(2)33(19(21)4)22-9-11-23(12-10-22)35(38)39/h8-16,28H,7H2,1-6H3/b26-16-.
What are the key properties of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6274370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).