6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one

C18H15N3OS3 — CID 122183955

IUPAC6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one
SMILESCSc1cccc(Nc2nc(-c3ccc4c(c3)NC(=O)CS4)cs2)c1
InChIInChI=1S/C18H15N3OS3/c1-23-13-4-2-3-12(8-13)19-18-21-15(9-25-18)11-5-6-16-14(7-11)20-17(22)10-24-16/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyIXWLJARKLNKMQP-UHFFFAOYSA-N
MW385.54 g/mol
LogP5.32
Rot. Bonds4

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

6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 122183955) has the molecular formula C18H15N3OS3 and a molecular weight of 385.54 g/mol. Its IUPAC name is 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one
PubChem CID122183955
Molecular FormulaC18H15N3OS3
Molecular Weight385.54 g/mol
Exact Mass385.04
IUPAC Name6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one
SMILESCSc1cccc(Nc2nc(-c3ccc4c(c3)NC(=O)CS4)cs2)c1
InChIInChI=1S/C18H15N3OS3/c1-23-13-4-2-3-12(8-13)19-18-21-15(9-25-18)11-5-6-16-14(7-11)20-17(22)10-24-16/h2-9H,10H2,1H3,(H,19,21)(H,20,22)
InChIKeyIXWLJARKLNKMQP-UHFFFAOYSA-N
XLogP5.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one (CID 122183955) is 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one is CSc1cccc(Nc2nc(-c3ccc4c(c3)NC(=O)CS4)cs2)c1.
What is the InChIKey of 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is IXWLJARKLNKMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS3/c1-23-13-4-2-3-12(8-13)19-18-21-15(9-25-18)11-5-6-16-14(7-11)20-17(22)10-24-16/h2-9H,10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one?
6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 385.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 122183955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).