(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one

C16H18N6O3S2 — CID 2819332

IUPAC(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCSc1nc(N/C=C2/C(=O)c3ccccc3N(C)S2(=O)=O)nc(N(C)C)n1
InChIInChI=1S/C16H18N6O3S2/c1-21(2)15-18-14(19-16(20-15)26-4)17-9-12-13(23)10-7-5-6-8-11(10)22(3)27(12,24)25/h5-9H,1-4H3,(H,17,18,19,20)/b12-9-
InChIKeyVJQKOFFUPDAMFV-XFXZXTDPSA-N
MW406.49 g/mol
LogP1.58
Rot. Bonds4

About (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one

(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (PubChem CID 2819332) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
PubChem CID2819332
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCSc1nc(N/C=C2/C(=O)c3ccccc3N(C)S2(=O)=O)nc(N(C)C)n1
InChIInChI=1S/C16H18N6O3S2/c1-21(2)15-18-14(19-16(20-15)26-4)17-9-12-13(23)10-7-5-6-8-11(10)22(3)27(12,24)25/h5-9H,1-4H3,(H,17,18,19,20)/b12-9-
InChIKeyVJQKOFFUPDAMFV-XFXZXTDPSA-N
XLogP1.58
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The IUPAC name of (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (CID 2819332) is (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.
What is the SMILES notation for (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The canonical SMILES for (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is CSc1nc(N/C=C2/C(=O)c3ccccc3N(C)S2(=O)=O)nc(N(C)C)n1.
What is the InChIKey of (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The InChIKey is VJQKOFFUPDAMFV-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-21(2)15-18-14(19-16(20-15)26-4)17-9-12-13(23)10-7-5-6-8-11(10)22(3)27(12,24)25/h5-9H,1-4H3,(H,17,18,19,20)/b12-9-.
What are the key properties of (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
(3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one has a molecular weight of 406.49 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is sourced from PubChem (CID 2819332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).