6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C20H18N4O3S2 — CID 2457293

IUPAC6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C20H18N4O3S2/c1-11-4-3-5-12(2)18(11)22-19-23-24-20(29-19)28-10-15(25)13-6-7-16-14(8-13)21-17(26)9-27-16/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyQOSMYNYOZSLKPX-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.20
Rot. Bonds6

About 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2457293) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2457293
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIInChI=1S/C20H18N4O3S2/c1-11-4-3-5-12(2)18(11)22-19-23-24-20(29-19)28-10-15(25)13-6-7-16-14(8-13)21-17(26)9-27-16/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyQOSMYNYOZSLKPX-UHFFFAOYSA-N
XLogP4.20
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 2457293) is 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1.
What is the InChIKey of 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QOSMYNYOZSLKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-11-4-3-5-12(2)18(11)22-19-23-24-20(29-19)28-10-15(25)13-6-7-16-14(8-13)21-17(26)9-27-16/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,23).
What are the key properties of 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 426.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2457293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).