(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

C31H30N2O3S — CID 118367665

About (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367665) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 118367665
• Molecular Formula: C31H30N2O3S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.20
• IUPAC Name: (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1nc2ccc(-c3ccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)cc3)cc2s1
• InChI: InChI=1S/C31H30N2O3S/c1-21-32-28-16-15-26(19-29(28)37-21)24-13-10-23(11-14-24)20-33(31(36)25-7-3-2-4-8-25)27-9-5-6-22(18-27)12-17-30(34)35/h5-6,9-19,25H,2-4,7-8,20H2,1H3,(H,34,35)/b17-12+
• InChIKey: MYMQXSHZMOCIBJ-SFQUDFHCSA-N
• XLogP: 7.48
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (CID 118367665) is (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is Cc1nc2ccc(-c3ccc(CN(C(=O)C4CCCCC4)c4cccc(/C=C/C(=O)O)c4)cc3)cc2s1.

What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is MYMQXSHZMOCIBJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-21-32-28-16-15-26(19-29(28)37-21)24-13-10-23(11-14-24)20-33(31(36)25-7-3-2-4-8-25)27-9-5-6-22(18-27)12-17-30(34)35/h5-6,9-19,25H,2-4,7-8,20H2,1H3,(H,34,35)/b17-12+.

What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 510.66 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).