5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine

C20H14N4O4S3 — CID 122372421

About 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine

5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine (PubChem CID 122372421) has the molecular formula C20H14N4O4S3 and a molecular weight of 470.56 g/mol. Its IUPAC name is 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
• PubChem CID: 122372421
• Molecular Formula: C20H14N4O4S3
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.02
• IUPAC Name: 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
• SMILES: Nc1nc(-c2ccc3c(c2)OCO3)c(Sc2sc(N)nc2-c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C20H14N4O4S3/c21-19-23-15(9-1-3-11-13(5-9)27-7-25-11)17(30-19)29-18-16(24-20(22)31-18)10-2-4-12-14(6-10)28-8-26-12/h1-6H,7-8H2,(H2,21,23)(H2,22,24)
• InChIKey: ACKZWXSMBTVPHJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine?

The IUPAC name of 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine (CID 122372421) is 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine?

The canonical SMILES for 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine is Nc1nc(-c2ccc3c(c2)OCO3)c(Sc2sc(N)nc2-c2ccc3c(c2)OCO3)s1.

What is the InChIKey of 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine?

The InChIKey is ACKZWXSMBTVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S3/c21-19-23-15(9-1-3-11-13(5-9)27-7-25-11)17(30-19)29-18-16(24-20(22)31-18)10-2-4-12-14(6-10)28-8-26-12/h1-6H,7-8H2,(H2,21,23)(H2,22,24).

What are the key properties of 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine?

5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine has a molecular weight of 470.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]sulfanyl]-4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 122372421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).