(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one

C22H18N2O4S2 — CID 46280692

IUPAC(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C22H18N2O4S2/c1-15(25)17-7-9-18(10-8-17)23-13-20-21(26)22-19(11-12-29-22)24(30(20,27)28)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3/b20-13-
InChIKeyDHWGCGKHIOKRSM-MOSHPQCFSA-N
MW438.53 g/mol
LogP4.44
Rot. Bonds5

About (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one

(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one (PubChem CID 46280692) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
PubChem CID46280692
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
SMILESCC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C22H18N2O4S2/c1-15(25)17-7-9-18(10-8-17)23-13-20-21(26)22-19(11-12-29-22)24(30(20,27)28)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3/b20-13-
InChIKeyDHWGCGKHIOKRSM-MOSHPQCFSA-N
XLogP4.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one (CID 46280692) is (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one is CC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1.
What is the InChIKey of (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
The InChIKey is DHWGCGKHIOKRSM-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-15(25)17-7-9-18(10-8-17)23-13-20-21(26)22-19(11-12-29-22)24(30(20,27)28)14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3/b20-13-.
What are the key properties of (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one?
(3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one has a molecular weight of 438.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-acetylanilino)methylidene]-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 46280692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).