(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

C31H32N2O5S — CID 118367840

About (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367840) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 118367840
• Molecular Formula: C31H32N2O5S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.20
• IUPAC Name: (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc5c(c4)S(=O)(=O)CCN5)cc3)CCCCC2)c1
• InChI: InChI=1S/C31H32N2O5S/c34-29(35)14-9-22-5-4-6-26(19-22)33-30(36)31(15-2-1-3-16-31)21-23-7-10-24(11-8-23)25-12-13-27-28(20-25)39(37,38)18-17-32-27/h4-14,19-20,32H,1-3,15-18,21H2,(H,33,36)(H,34,35)/b14-9+
• InChIKey: ZGGQAXLEADNGMX-NTEUORMPSA-N
• XLogP: 5.78
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 118367840) is (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(-c4ccc5c(c4)S(=O)(=O)CCN5)cc3)CCCCC2)c1.

What is the InChIKey of (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is ZGGQAXLEADNGMX-NTEUORMPSA-N. The full InChI is InChI=1S/C31H32N2O5S/c34-29(35)14-9-22-5-4-6-26(19-22)33-30(36)31(15-2-1-3-16-31)21-23-7-10-24(11-8-23)25-12-13-27-28(20-25)39(37,38)18-17-32-27/h4-14,19-20,32H,1-3,15-18,21H2,(H,33,36)(H,34,35)/b14-9+.

What are the key properties of (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 544.67 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).