N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

C18H20N4O3S3 — CID 56565141

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (PubChem CID 56565141) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
• PubChem CID: 56565141
• Molecular Formula: C18H20N4O3S3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.07
• IUPAC Name: N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
• SMILES: Cc1nc(NC(=O)CCC(=O)N2CCSc3ccccc32)sc1SCC(N)=O
• InChI: InChI=1S/C18H20N4O3S3/c1-11-17(27-10-14(19)23)28-18(20-11)21-15(24)6-7-16(25)22-8-9-26-13-5-3-2-4-12(13)22/h2-5H,6-10H2,1H3,(H2,19,23)(H,20,21,24)
• InChIKey: FPCPKYKFVOQZOF-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide (CID 56565141) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide.

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

The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is Cc1nc(NC(=O)CCC(=O)N2CCSc3ccccc32)sc1SCC(N)=O.

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

The InChIKey is FPCPKYKFVOQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-11-17(27-10-14(19)23)28-18(20-11)21-15(24)6-7-16(25)22-8-9-26-13-5-3-2-4-12(13)22/h2-5H,6-10H2,1H3,(H2,19,23)(H,20,21,24).

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

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide has a molecular weight of 436.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56565141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).