5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine

C35H24N6S2 — CID 123780078

About 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine

5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine (PubChem CID 123780078) has the molecular formula C35H24N6S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine.

Molecular Properties

• Compound Name: 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine
• PubChem CID: 123780078
• Molecular Formula: C35H24N6S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.15
• IUPAC Name: 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine
• SMILES: NC1=NC(=Cc2[nH]c(N)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1
• InChI: InChI=1S/C35H24N6S2/c36-32-30(34-40-22-15-7-9-17-26(22)42-34)28(20-11-3-1-4-12-20)24(38-32)19-25-29(21-13-5-2-6-14-21)31(33(37)39-25)35-41-23-16-8-10-18-27(23)43-35/h1-19,38H,36H2,(H2,37,39)
• InChIKey: MDGXPUZZRTZMJH-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 105.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine?

The IUPAC name of 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine (CID 123780078) is 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine.

What is the SMILES notation for 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine?

The canonical SMILES for 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine is NC1=NC(=Cc2[nH]c(N)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.

What is the InChIKey of 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine?

The InChIKey is MDGXPUZZRTZMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N6S2/c36-32-30(34-40-22-15-7-9-17-26(22)42-34)28(20-11-3-1-4-12-20)24(38-32)19-25-29(21-13-5-2-6-14-21)31(33(37)39-25)35-41-23-16-8-10-18-27(23)43-35/h1-19,38H,36H2,(H2,37,39).

What are the key properties of 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine?

5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine has a molecular weight of 592.75 g/mol, XLogP of 8.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrrol-2-yl]methylidene]-3-(1,3-benzothiazol-2-yl)-4-phenylpyrrol-2-amine is sourced from PubChem (CID 123780078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).