N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine

C16H13N3OS3 — CID 7513116

About N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine

N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine (PubChem CID 7513116) has the molecular formula C16H13N3OS3 and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine
• PubChem CID: 7513116
• Molecular Formula: C16H13N3OS3
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.02
• IUPAC Name: N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine
• SMILES: CSc1ccc2nc(Nc3nc(-c4ccc(C)o4)cs3)sc2c1
• InChI: InChI=1S/C16H13N3OS3/c1-9-3-6-13(20-9)12-8-22-15(18-12)19-16-17-11-5-4-10(21-2)7-14(11)23-16/h3-8H,1-2H3,(H,17,18,19)
• InChIKey: OMLIILOMERTGHK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 50.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?

The IUPAC name of N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine (CID 7513116) is N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine is CSc1ccc2nc(Nc3nc(-c4ccc(C)o4)cs3)sc2c1.

What is the InChIKey of N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?

The InChIKey is OMLIILOMERTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS3/c1-9-3-6-13(20-9)12-8-22-15(18-12)19-16-17-11-5-4-10(21-2)7-14(11)23-16/h3-8H,1-2H3,(H,17,18,19).

What are the key properties of N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?

N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine has a molecular weight of 359.50 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7513116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).