(Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C28H28Cl2N2O4S — CID 87681652

About (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 87681652) has the molecular formula C28H28Cl2N2O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 87681652
• Molecular Formula: C28H28Cl2N2O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.11
• IUPAC Name: (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• SMILES: CO/C(=C\c1c(Cl)cc(C(=O)Nc2nc3c(s2)CCc2c(CCC(C)(C)C)cccc2-3)cc1Cl)C(=O)O
• InChI: InChI=1S/C28H28Cl2N2O4S/c1-28(2,3)11-10-15-6-5-7-18-17(15)8-9-23-24(18)31-27(37-23)32-25(33)16-12-20(29)19(21(30)13-16)14-22(36-4)26(34)35/h5-7,12-14H,8-11H2,1-4H3,(H,34,35)(H,31,32,33)/b22-14-
• InChIKey: SEXUFMAHAOTWOS-HMAPJEAMSA-N
• XLogP: 7.52
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 87681652) is (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is CO/C(=C\c1c(Cl)cc(C(=O)Nc2nc3c(s2)CCc2c(CCC(C)(C)C)cccc2-3)cc1Cl)C(=O)O.

What is the InChIKey of (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is SEXUFMAHAOTWOS-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4S/c1-28(2,3)11-10-15-6-5-7-18-17(15)8-9-23-24(18)31-27(37-23)32-25(33)16-12-20(29)19(21(30)13-16)14-22(36-4)26(34)35/h5-7,12-14H,8-11H2,1-4H3,(H,34,35)(H,31,32,33)/b22-14-.

What are the key properties of (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

(Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 559.52 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,6-dichloro-4-[[6-(3,3-dimethylbutyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 87681652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).