4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol

C35H28ClN3O2S2 — CID 11273586

About 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol

4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol (PubChem CID 11273586) has the molecular formula C35H28ClN3O2S2 and a molecular weight of 622.22 g/mol. Its IUPAC name is 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
• PubChem CID: 11273586
• Molecular Formula: C35H28ClN3O2S2
• Molecular Weight: 622.22 g/mol
• Exact Mass: 621.13
• IUPAC Name: 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
• SMILES: COc1cc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2cccc(Cl)c2)ccc1O
• InChI: InChI=1S/C35H28ClN3O2S2/c1-41-30-19-22(17-18-29(30)40)34-25(21-37-24-10-8-9-23(36)20-24)35(38-26-11-2-5-14-31(26)43-34)39-27-12-3-6-15-32(27)42-33-16-7-4-13-28(33)39/h2-20,25,34,37,40H,21H2,1H3
• InChIKey: JSBXKBPNZPCCHP-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 57.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.22
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol?

The IUPAC name of 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol (CID 11273586) is 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol.

What is the SMILES notation for 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol?

The canonical SMILES for 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol is COc1cc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2cccc(Cl)c2)ccc1O.

What is the InChIKey of 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol?

The InChIKey is JSBXKBPNZPCCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3O2S2/c1-41-30-19-22(17-18-29(30)40)34-25(21-37-24-10-8-9-23(36)20-24)35(38-26-11-2-5-14-31(26)43-34)39-27-12-3-6-15-32(27)42-33-16-7-4-13-28(33)39/h2-20,25,34,37,40H,21H2,1H3.

What are the key properties of 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol?

4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol has a molecular weight of 622.22 g/mol, XLogP of 9.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 11273586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).