5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

C27H24N4O2S — CID 4533359

IUPAC5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ccnc(-n2c(C)cc(C=C3S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1
InChIInChI=1S/C27H24N4O2S/c1-18-11-12-28-25(14-18)31-19(2)15-21(20(31)3)16-24-26(32)30(17-23-10-7-13-33-23)27(34-24)29-22-8-5-4-6-9-22/h4-16H,17H2,1-3H3/b24-16?,29-27-
InChIKeyCKMRVKNPWCFQLU-LAVRLQIKSA-N
MW468.58 g/mol
LogP6.19
Rot. Bonds5

About 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4533359) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID4533359
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ccnc(-n2c(C)cc(C=C3S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1
InChIInChI=1S/C27H24N4O2S/c1-18-11-12-28-25(14-18)31-19(2)15-21(20(31)3)16-24-26(32)30(17-23-10-7-13-33-23)27(34-24)29-22-8-5-4-6-9-22/h4-16H,17H2,1-3H3/b24-16?,29-27-
InChIKeyCKMRVKNPWCFQLU-LAVRLQIKSA-N
XLogP6.19
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
1-(2,3-Dihydro-indol-1-yl)-2-(4-furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 650725
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2084543
3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 5389585
4-[4-Furan-2-ylmethyl-5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyridine
CID 644521
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 646123
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N'-pyridin-2-yl-N-m-tolyl-succinamide
CID 652502
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 662141
N-(furan-2-ylmethyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 894506
5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 1310185
5-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 1310757

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 4533359) is 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is Cc1ccnc(-n2c(C)cc(C=C3S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1.
What is the InChIKey of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is CKMRVKNPWCFQLU-LAVRLQIKSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-18-11-12-28-25(14-18)31-19(2)15-21(20(31)3)16-24-26(32)30(17-23-10-7-13-33-23)27(34-24)29-22-8-5-4-6-9-22/h4-16H,17H2,1-3H3/b24-16?,29-27-.
What are the key properties of 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?
5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 468.58 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4533359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).