(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C15H14F3N5O3S2 — CID 135915881

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 135915881) has the molecular formula C15H14F3N5O3S2 and a molecular weight of 433.44 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 135915881
• Molecular Formula: C15H14F3N5O3S2
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.05
• IUPAC Name: (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C15H14F3N5O3S2/c1-7(2)10(12(24)20-14-22-21-13(27-14)15(16,17)18)19-11-8-5-3-4-6-9(8)28(25,26)23-11/h3-7,10H,1-2H3,(H,19,23)(H,20,22,24)/t10-/m0/s1
• InChIKey: VROIHORWJPLFJR-JTQLQIEISA-N
• XLogP: 2.26
• TPSA: 113.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 135915881) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nnc(C(F)(F)F)s1.

What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is VROIHORWJPLFJR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14F3N5O3S2/c1-7(2)10(12(24)20-14-22-21-13(27-14)15(16,17)18)19-11-8-5-3-4-6-9(8)28(25,26)23-11/h3-7,10H,1-2H3,(H,19,23)(H,20,22,24)/t10-/m0/s1.

What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 433.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 135915881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).