4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H17N3O3S2 — CID 43036556

About 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43036556) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 43036556
• Molecular Formula: C19H17N3O3S2
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.07
• IUPAC Name: 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(=O)N1CC(C(=O)Nc2nc(-c3ccc(C)s3)cs2)Oc2ccccc21
• InChI: InChI=1S/C19H17N3O3S2/c1-11-7-8-17(27-11)13-10-26-19(20-13)21-18(24)16-9-22(12(2)23)14-5-3-4-6-15(14)25-16/h3-8,10,16H,9H2,1-2H3,(H,20,21,24)
• InChIKey: NLTMAWOKBVQNPD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43036556) is 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)Nc2nc(-c3ccc(C)s3)cs2)Oc2ccccc21.

What is the InChIKey of 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is NLTMAWOKBVQNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-11-7-8-17(27-11)13-10-26-19(20-13)21-18(24)16-9-22(12(2)23)14-5-3-4-6-15(14)25-16/h3-8,10,16H,9H2,1-2H3,(H,20,21,24).

What are the key properties of 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43036556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).