N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide

C19H18N4O3S2 — CID 3599142

About N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 3599142) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide
• PubChem CID: 3599142
• Molecular Formula: C19H18N4O3S2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.08
• IUPAC Name: N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C)ccc21
• InChI: InChI=1S/C19H18N4O3S2/c1-4-7-23-14-6-5-12(2)8-15(14)28-19(23)21-18(25)11-27-10-17(24)20-16-9-13(3)26-22-16/h1,5-6,8-9H,7,10-11H2,2-3H3,(H,20,22,24)/b21-19-
• InChIKey: DPAXIPDKCDAYQB-VZCXRCSSSA-N
• XLogP: 2.74
• TPSA: 89.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide?

The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide (CID 3599142) is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide.

What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide?

The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide is C#CCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C)ccc21.

What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide?

The InChIKey is DPAXIPDKCDAYQB-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-4-7-23-14-6-5-12(2)8-15(14)28-19(23)21-18(25)11-27-10-17(24)20-16-9-13(3)26-22-16/h1,5-6,8-9H,7,10-11H2,2-3H3,(H,20,22,24)/b21-19-.

What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide?

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 414.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 3599142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).