6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one

C17H17ClN2O3S — CID 156743542

IUPAC6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(SNc3ccc(OC)cc3)c(Cl)cc2NC1=O
InChIInChI=1S/C17H17ClN2O3S/c1-3-14-17(21)19-13-8-12(18)16(9-15(13)23-14)24-20-10-4-6-11(22-2)7-5-10/h4-9,14,20H,3H2,1-2H3,(H,19,21)
InChIKeyMHYIAJJBGUFSDK-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.58
Rot. Bonds5

About 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one

6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 156743542) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID156743542
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(SNc3ccc(OC)cc3)c(Cl)cc2NC1=O
InChIInChI=1S/C17H17ClN2O3S/c1-3-14-17(21)19-13-8-12(18)16(9-15(13)23-14)24-20-10-4-6-11(22-2)7-5-10/h4-9,14,20H,3H2,1-2H3,(H,19,21)
InChIKeyMHYIAJJBGUFSDK-UHFFFAOYSA-N
XLogP4.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one (CID 156743542) is 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one is CCC1Oc2cc(SNc3ccc(OC)cc3)c(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MHYIAJJBGUFSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-3-14-17(21)19-13-8-12(18)16(9-15(13)23-14)24-20-10-4-6-11(22-2)7-5-10/h4-9,14,20H,3H2,1-2H3,(H,19,21).
What are the key properties of 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one?
6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 364.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-7-(4-methoxyanilino)sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 156743542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).