5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C27H25N5O2S — CID 135516955

IUPAC5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)S2)cc1C
InChIInChI=1S/C27H25N5O2S/c1-15-10-11-21(12-16(15)2)29-27-30-25(33)24(35-27)14-20-13-17(3)31(18(20)4)32-19(5)28-23-9-7-6-8-22(23)26(32)34/h6-14H,1-5H3,(H,29,30,33)
InChIKeyHGGRMYHNBOHDLK-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.94
Rot. Bonds3

About 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135516955) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135516955
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)S2)cc1C
InChIInChI=1S/C27H25N5O2S/c1-15-10-11-21(12-16(15)2)29-27-30-25(33)24(35-27)14-20-13-17(3)31(18(20)4)32-19(5)28-23-9-7-6-8-22(23)26(32)34/h6-14H,1-5H3,(H,29,30,33)
InChIKeyHGGRMYHNBOHDLK-UHFFFAOYSA-N
XLogP4.94
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(5-methyl-1,2-diphenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 137108014
(5Z)-5-[(2-chlorophenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135602956
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
(5E)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137064935
3-cyclohexyl-2-cyclohexylimino-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 5095072
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135619467
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135478948
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
CID 3650080
(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 136825986

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135516955) is 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)S2)cc1C.
What is the InChIKey of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is HGGRMYHNBOHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-15-10-11-21(12-16(15)2)29-27-30-25(33)24(35-27)14-20-13-17(3)31(18(20)4)32-19(5)28-23-9-7-6-8-22(23)26(32)34/h6-14H,1-5H3,(H,29,30,33).
What are the key properties of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 483.60 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135516955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).