3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide

C20H18N6OS — CID 51114115

About 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide

3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide (PubChem CID 51114115) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide
• PubChem CID: 51114115
• Molecular Formula: C20H18N6OS
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.13
• IUPAC Name: 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide
• SMILES: Cc1ccc(Cn2ccs/c2=N\C(=O)c2ccc(-n3cnnn3)c(C)c2)cc1
• InChI: InChI=1S/C20H18N6OS/c1-14-3-5-16(6-4-14)12-25-9-10-28-20(25)22-19(27)17-7-8-18(15(2)11-17)26-13-21-23-24-26/h3-11,13H,12H2,1-2H3/b22-20-
• InChIKey: OBEPWXYEBVHTLM-XDOYNYLZSA-N
• XLogP: 2.93
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide?

The IUPAC name of 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide (CID 51114115) is 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide.

What is the SMILES notation for 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide?

The canonical SMILES for 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide is Cc1ccc(Cn2ccs/c2=N\C(=O)c2ccc(-n3cnnn3)c(C)c2)cc1.

What is the InChIKey of 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide?

The InChIKey is OBEPWXYEBVHTLM-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-14-3-5-16(6-4-14)12-25-9-10-28-20(25)22-19(27)17-7-8-18(15(2)11-17)26-13-21-23-24-26/h3-11,13H,12H2,1-2H3/b22-20-.

What are the key properties of 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide?

3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide has a molecular weight of 390.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 51114115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).