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

C20H18N4O3S2 — CID 2479582

IUPAC6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1
InChIInChI=1S/C20H18N4O3S2/c1-2-12-3-6-14(7-4-12)21-19-23-24-20(29-19)28-11-16(25)13-5-8-17-15(9-13)22-18(26)10-27-17/h3-9H,2,10-11H2,1H3,(H,21,23)(H,22,26)
InChIKeyJTVIISKFMMIOEF-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.15
Rot. Bonds7

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

6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2479582) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2479582
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1
InChIInChI=1S/C20H18N4O3S2/c1-2-12-3-6-14(7-4-12)21-19-23-24-20(29-19)28-11-16(25)13-5-8-17-15(9-13)22-18(26)10-27-17/h3-9H,2,10-11H2,1H3,(H,21,23)(H,22,26)
InChIKeyJTVIISKFMMIOEF-UHFFFAOYSA-N
XLogP4.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 2479582) is 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is CCc1ccc(Nc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)s2)cc1.
What is the InChIKey of 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JTVIISKFMMIOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-2-12-3-6-14(7-4-12)21-19-23-24-20(29-19)28-11-16(25)13-5-8-17-15(9-13)22-18(26)10-27-17/h3-9H,2,10-11H2,1H3,(H,21,23)(H,22,26).
What are the key properties of 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-(4-ethylanilino)-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 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2479582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).