(3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

C16H16N2O4S3 — CID 2820925

IUPAC(3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCc1ccc(S(C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C16H16N2O4S3/c1-11-4-6-12(7-5-11)24(3,20)17-10-14-15(19)16-13(8-9-23-16)18(2)25(14,21)22/h4-10H,1-3H3/b14-10+
InChIKeySHOGBLPHXSBQCH-GXDHUFHOSA-N
MW396.52 g/mol
LogP3.02
Rot. Bonds2

About (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one

(3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 2820925) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID2820925
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC Name(3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCc1ccc(S(C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1
InChIInChI=1S/C16H16N2O4S3/c1-11-4-6-12(7-5-11)24(3,20)17-10-14-15(19)16-13(8-9-23-16)18(2)25(14,21)22/h4-10H,1-3H3/b14-10+
InChIKeySHOGBLPHXSBQCH-GXDHUFHOSA-N
XLogP3.02
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 2820925) is (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is Cc1ccc(S(C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1.
What is the InChIKey of (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is SHOGBLPHXSBQCH-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c1-11-4-6-12(7-5-11)24(3,20)17-10-14-15(19)16-13(8-9-23-16)18(2)25(14,21)22/h4-10H,1-3H3/b14-10+.
What are the key properties of (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 396.52 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 2820925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).