ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C25H22N2O4S — CID 3647897

IUPACethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2c(=O)c(=CN(C)C)sc12
InChIInChI=1S/C25H22N2O4S/c1-4-31-25(30)19-14-20(27-23(29)21(15-26(2)3)32-24(19)27)22(28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3
InChIKeyPEAASQZIBQNLFT-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.45
Rot. Bonds6

About ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate

ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 3647897) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID3647897
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Nameethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2c(=O)c(=CN(C)C)sc12
InChIInChI=1S/C25H22N2O4S/c1-4-31-25(30)19-14-20(27-23(29)21(15-26(2)3)32-24(19)27)22(28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3
InChIKeyPEAASQZIBQNLFT-UHFFFAOYSA-N
XLogP3.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-chlorobenzoyl)-2-[(4-chlorophenyl)methylidene]-3-oxopyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 4969144
ethyl 7-methoxy-1-(4-phenylbenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 45051074
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 980306
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 5-benzoyl-1-methylpyrrolo[1,2-a]imidazole-7-carboxylate
CID 44720421

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 3647897) is ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2c(=O)c(=CN(C)C)sc12.
What is the InChIKey of ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is PEAASQZIBQNLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-4-31-25(30)19-14-20(27-23(29)21(15-26(2)3)32-24(19)27)22(28)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylidene)-3-oxo-5-(4-phenylbenzoyl)pyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 3647897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).