N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide

C25H24N6O2S2 — CID 135393926

About N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide

N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide (PubChem CID 135393926) has the molecular formula C25H24N6O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide
• PubChem CID: 135393926
• Molecular Formula: C25H24N6O2S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide
• SMILES: CSc1nn(-c2ccccc2)c(-n2nc(C(=O)/C=C/N(C)C)s/c2=N\C(=O)c2ccccc2)c1C
• InChI: InChI=1S/C25H24N6O2S2/c1-17-22(34-4)27-30(19-13-9-6-10-14-19)24(17)31-25(26-21(33)18-11-7-5-8-12-18)35-23(28-31)20(32)15-16-29(2)3/h5-16H,1-4H3/b16-15+,26-25-
• InChIKey: VDEAZZSAQLFNJC-JXXUREIGSA-N
• XLogP: 4.15
• TPSA: 85.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide?

The IUPAC name of N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide (CID 135393926) is N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide.

What is the SMILES notation for N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide?

The canonical SMILES for N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide is CSc1nn(-c2ccccc2)c(-n2nc(C(=O)/C=C/N(C)C)s/c2=N\C(=O)c2ccccc2)c1C.

What is the InChIKey of N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide?

The InChIKey is VDEAZZSAQLFNJC-JXXUREIGSA-N. The full InChI is InChI=1S/C25H24N6O2S2/c1-17-22(34-4)27-30(19-13-9-6-10-14-19)24(17)31-25(26-21(33)18-11-7-5-8-12-18)35-23(28-31)20(32)15-16-29(2)3/h5-16H,1-4H3/b16-15+,26-25-.

What are the key properties of N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide?

N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide has a molecular weight of 504.64 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-3-(4-methyl-3-methylsulfanyl-1-phenylpyrazol-5-yl)-1,3,4-thiadiazol-2-ylidene]benzamide is sourced from PubChem (CID 135393926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).