3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C20H20ClN3O2S2 — CID 27235818

About 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 27235818) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
• PubChem CID: 27235818
• Molecular Formula: C20H20ClN3O2S2
• Molecular Weight: 433.99 g/mol
• Exact Mass: 433.07
• IUPAC Name: 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
• SMILES: CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)c1
• InChI: InChI=1S/C20H20ClN3O2S2/c1-4-12(3)26-14-7-5-6-13(9-14)18(25)23-19(27)24-20-22-16-10-15(21)11(2)8-17(16)28-20/h5-10,12H,4H2,1-3H3,(H2,22,23,24,25,27)/t12-/m1/s1
• InChIKey: CJMFBFMMQXIAKC-GFCCVEGCSA-N
• XLogP: 5.56
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.99
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?

The IUPAC name of 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 27235818) is 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?

The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)c1.

What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?

The InChIKey is CJMFBFMMQXIAKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-4-12(3)26-14-7-5-6-13(9-14)18(25)23-19(27)24-20-22-16-10-15(21)11(2)8-17(16)28-20/h5-10,12H,4H2,1-3H3,(H2,22,23,24,25,27)/t12-/m1/s1.

What are the key properties of 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?

3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 433.99 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-butan-2-yl]oxy-N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 27235818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).