7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine

C29H28N3O6S2- — CID 91319592

About 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine

7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine (PubChem CID 91319592) has the molecular formula C29H28N3O6S2- and a molecular weight of 578.69 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine.

Molecular Properties

• Compound Name: 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
• PubChem CID: 91319592
• Molecular Formula: C29H28N3O6S2-
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.14
• IUPAC Name: 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
• SMILES: CN1c2cc(CO)ccc2C(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)[O-])CS1(=O)=O
• InChI: InChI=1S/C29H29N3O6S2/c1-31-28-15-20(18-33)11-14-25(28)26(19-40(31,37)38)30-29(34)17-27(22-8-3-2-4-9-22)32(39(35)36)24-13-12-21-7-5-6-10-23(21)16-24/h2-16,26-27,33H,17-19H2,1H3,(H,30,34)(H,35,36)/p-1
• InChIKey: WILRHPDTGLCNKA-UHFFFAOYSA-M
• XLogP: 3.70
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?

The IUPAC name of 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine (CID 91319592) is 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine.

What is the SMILES notation for 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?

The canonical SMILES for 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine is CN1c2cc(CO)ccc2C(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)[O-])CS1(=O)=O.

What is the InChIKey of 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?

The InChIKey is WILRHPDTGLCNKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N3O6S2/c1-31-28-15-20(18-33)11-14-25(28)26(19-40(31,37)38)30-29(34)17-27(22-8-3-2-4-9-22)32(39(35)36)24-13-12-21-7-5-6-10-23(21)16-24/h2-16,26-27,33H,17-19H2,1H3,(H,30,34)(H,35,36)/p-1.

What are the key properties of 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?

7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine has a molecular weight of 578.69 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine is sourced from PubChem (CID 91319592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).