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

C22H23N5OS — CID 135439857

IUPAC4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCc1ccc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1
InChIInChI=1S/C22H23N5OS/c1-4-16-10-12-17(13-11-16)19-14-29-22(25-24-19)23-20-15(2)26(3)27(21(20)28)18-8-6-5-7-9-18/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKeyZVMVFJRKJZOBSP-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.78
Rot. Bonds4

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

4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 135439857) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID135439857
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCc1ccc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1
InChIInChI=1S/C22H23N5OS/c1-4-16-10-12-17(13-11-16)19-14-29-22(25-24-19)23-20-15(2)26(3)27(21(20)28)18-8-6-5-7-9-18/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKeyZVMVFJRKJZOBSP-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 135439857) is 4-[[5-(4-ethylphenyl)-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-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCc1ccc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1.
What is the InChIKey of 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZVMVFJRKJZOBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-4-16-10-12-17(13-11-16)19-14-29-22(25-24-19)23-20-15(2)26(3)27(21(20)28)18-8-6-5-7-9-18/h5-13H,4,14H2,1-3H3,(H,23,25).
What are the key properties of 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 405.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-ethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 135439857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).