N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide

C21H18N4O2S4 — CID 39025972

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide (PubChem CID 39025972) has the molecular formula C21H18N4O2S4 and a molecular weight of 486.67 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
• PubChem CID: 39025972
• Molecular Formula: C21H18N4O2S4
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.03
• IUPAC Name: N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide
• SMILES: Cc1nc(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)sc1SCC(N)=O
• InChI: InChI=1S/C21H18N4O2S4/c1-12-19(28-11-17(22)26)31-20(23-12)25-18(27)14-8-6-13(7-9-14)10-29-21-24-15-4-2-3-5-16(15)30-21/h2-9H,10-11H2,1H3,(H2,22,26)(H,23,25,27)
• InChIKey: BPEYDMXWEDOZKC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?

The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide (CID 39025972) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide.

What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?

The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide is Cc1nc(NC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)sc1SCC(N)=O.

What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?

The InChIKey is BPEYDMXWEDOZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S4/c1-12-19(28-11-17(22)26)31-20(23-12)25-18(27)14-8-6-13(7-9-14)10-29-21-24-15-4-2-3-5-16(15)30-21/h2-9H,10-11H2,1H3,(H2,22,26)(H,23,25,27).

What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide?

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 486.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 39025972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).