methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

C27H24FN3O4S — CID 142713393

About methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (PubChem CID 142713393) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
• PubChem CID: 142713393
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
• SMILES: CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(NC(=O)c3ccccc3F)cc21
• InChI: InChI=1S/C27H24FN3O4S/c1-4-21(26(34)35-3)31-22-15-18(29-25(33)19-7-5-6-8-20(19)28)13-14-23(22)36-27(31)30-24(32)17-11-9-16(2)10-12-17/h5-15,21H,4H2,1-3H3,(H,29,33)/b30-27-
• InChIKey: JLKKSBBCIRAGSK-IKPAITLHSA-N
• XLogP: 5.27
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?

The IUPAC name of methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (CID 142713393) is methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.

What is the SMILES notation for methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?

The canonical SMILES for methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(NC(=O)c3ccccc3F)cc21.

What is the InChIKey of methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?

The InChIKey is JLKKSBBCIRAGSK-IKPAITLHSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-4-21(26(34)35-3)31-22-15-18(29-25(33)19-7-5-6-8-20(19)28)13-14-23(22)36-27(31)30-24(32)17-11-9-16(2)10-12-17/h5-15,21H,4H2,1-3H3,(H,29,33)/b30-27-.

What are the key properties of methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?

methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 505.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 142713393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).