carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone

C28H28N2O4S — CID 87370036

About carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone

carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone (PubChem CID 87370036) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone.

Molecular Properties

• Compound Name: carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone
• PubChem CID: 87370036
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone
• SMILES: Cc1cc2nc(Nc3ccc(-c4ccc(C(=O)C5CCCC5)cc4)cc3)sc2cc1C.O=C(O)O
• InChI: InChI=1S/C27H26N2OS.CH2O3/c1-17-15-24-25(16-18(17)2)31-27(29-24)28-23-13-11-20(12-14-23)19-7-9-22(10-8-19)26(30)21-5-3-4-6-21;2-1(3)4/h7-16,21H,3-6H2,1-2H3,(H,28,29);(H2,2,3,4)
• InChIKey: TVOOOSKQBWBHGL-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone?

The IUPAC name of carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone (CID 87370036) is carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone.

What is the SMILES notation for carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone?

The canonical SMILES for carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone is Cc1cc2nc(Nc3ccc(-c4ccc(C(=O)C5CCCC5)cc4)cc3)sc2cc1C.O=C(O)O.

What is the InChIKey of carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone?

The InChIKey is TVOOOSKQBWBHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2OS.CH2O3/c1-17-15-24-25(16-18(17)2)31-27(29-24)28-23-13-11-20(12-14-23)19-7-9-22(10-8-19)26(30)21-5-3-4-6-21;2-1(3)4/h7-16,21H,3-6H2,1-2H3,(H,28,29);(H2,2,3,4).

What are the key properties of carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone?

carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone has a molecular weight of 488.61 g/mol, XLogP of 7.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone is sourced from PubChem (CID 87370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).