6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C18H15N3O2S — CID 3087435

IUPAC6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
InChIInChI=1S/C18H15N3O2S/c1-11-2-5-13(6-3-11)19-18-21-15(10-24-18)12-4-7-16-14(8-12)20-17(22)9-23-16/h2-8,10H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyBWWHBDMPQPUBCD-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.19
Rot. Bonds3

About 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 3087435) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID3087435
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
InChIInChI=1S/C18H15N3O2S/c1-11-2-5-13(6-3-11)19-18-21-15(10-24-18)12-4-7-16-14(8-12)20-17(22)9-23-16/h2-8,10H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyBWWHBDMPQPUBCD-UHFFFAOYSA-N
XLogP4.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 3087435) is 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1.
What is the InChIKey of 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BWWHBDMPQPUBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-11-2-5-13(6-3-11)19-18-21-15(10-24-18)12-4-7-16-14(8-12)20-17(22)9-23-16/h2-8,10H,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 337.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3087435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).