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

C15H13ClN2O4S3 — CID 2820924

IUPAC(3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C\N=S(C)(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C15H13ClN2O4S3/c1-18-12-7-8-23-15(12)14(19)13(25(18,21)22)9-17-24(2,20)11-5-3-10(16)4-6-11/h3-9H,1-2H3/b13-9+
InChIKeyPGPMMJUGSNAHBT-UKTHLTGXSA-N
MW416.93 g/mol
LogP3.36
Rot. Bonds2

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

(3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 2820924) has the molecular formula C15H13ClN2O4S3 and a molecular weight of 416.93 g/mol. Its IUPAC name is (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID2820924
Molecular FormulaC15H13ClN2O4S3
Molecular Weight416.93 g/mol
Exact Mass415.97
IUPAC Name(3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCN1c2ccsc2C(=O)/C(=C\N=S(C)(=O)c2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C15H13ClN2O4S3/c1-18-12-7-8-23-15(12)14(19)13(25(18,21)22)9-17-24(2,20)11-5-3-10(16)4-6-11/h3-9H,1-2H3/b13-9+
InChIKeyPGPMMJUGSNAHBT-UKTHLTGXSA-N
XLogP3.36
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.36
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)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 2820924) is (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is CN1c2ccsc2C(=O)/C(=C\N=S(C)(=O)c2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is PGPMMJUGSNAHBT-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H13ClN2O4S3/c1-18-12-7-8-23-15(12)14(19)13(25(18,21)22)9-17-24(2,20)11-5-3-10(16)4-6-11/h3-9H,1-2H3/b13-9+.
What are the key properties of (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 416.93 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[[(4-chlorophenyl)-methyl-oxo-lambda6-sulfanylidene]amino]methylidene]-1-methyl-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 2820924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).