4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H19N5O2S — CID 135512311

IUPAC4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2/NN=C(c3cc4ccccc4o3)CS2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N5O2S/c1-14-20(21(28)27(26(14)2)16-9-4-3-5-10-16)23-22-25-24-17(13-30-22)19-12-15-8-6-7-11-18(15)29-19/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyNMCMPYBBTUMUBC-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.96
Rot. Bonds3

About 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 135512311) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID135512311
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2/NN=C(c3cc4ccccc4o3)CS2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N5O2S/c1-14-20(21(28)27(26(14)2)16-9-4-3-5-10-16)23-22-25-24-17(13-30-22)19-12-15-8-6-7-11-18(15)29-19/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyNMCMPYBBTUMUBC-UHFFFAOYSA-N
XLogP3.96
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-benzofuran-2-yl)-N-(4-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135529249
4-[[4-(1-benzofuran-2-yl)-3-(2-methylcyclohexyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23909535
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2369363
4-[[4-(1-benzofuran-2-yl)-3-[(4-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23824520
4-[(5,7-dimethyl-2-phenylchromen-4-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20997924
4-[[4-(1-benzofuran-2-yl)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23995204
(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
CID 135527183
4-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20998885
4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3091016
4-[(8-hydroxyquinolin-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 137274143
1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 135512311) is 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C2/NN=C(c3cc4ccccc4o3)CS2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NMCMPYBBTUMUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-14-20(21(28)27(26(14)2)16-9-4-3-5-10-16)23-22-25-24-17(13-30-22)19-12-15-8-6-7-11-18(15)29-19/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 417.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-benzofuran-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135512311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).