(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane

C18H29N3OS2 — CID 142264505

IUPAC(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane
SMILESCC.CC.CC.CN1/C(=C2/SC(N)=NC2=O)CSc2ccccc21
InChIInChI=1S/C12H11N3OS2.3C2H6/c1-15-7-4-2-3-5-9(7)17-6-8(15)10-11(16)14-12(13)18-10;3*1-2/h2-5H,6H2,1H3,(H2,13,14,16);3*1-2H3/b10-8+;;;
InChIKeyONKIIRFCPANVQM-WDMODZRLSA-N
MW367.58 g/mol
LogP5.11
Rot. Bonds

About (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane

(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane (PubChem CID 142264505) has the molecular formula C18H29N3OS2 and a molecular weight of 367.58 g/mol. Its IUPAC name is (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane.

Molecular Properties

Compound Name(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane
PubChem CID142264505
Molecular FormulaC18H29N3OS2
Molecular Weight367.58 g/mol
Exact Mass367.18
IUPAC Name(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane
SMILESCC.CC.CC.CN1/C(=C2/SC(N)=NC2=O)CSc2ccccc21
InChIInChI=1S/C12H11N3OS2.3C2H6/c1-15-7-4-2-3-5-9(7)17-6-8(15)10-11(16)14-12(13)18-10;3*1-2/h2-5H,6H2,1H3,(H2,13,14,16);3*1-2H3/b10-8+;;;
InChIKeyONKIIRFCPANVQM-WDMODZRLSA-N
XLogP5.11
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane?
The IUPAC name of (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane (CID 142264505) is (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane.
What is the SMILES notation for (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane?
The canonical SMILES for (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane is CC.CC.CC.CN1/C(=C2/SC(N)=NC2=O)CSc2ccccc21.
What is the InChIKey of (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane?
The InChIKey is ONKIIRFCPANVQM-WDMODZRLSA-N. The full InChI is InChI=1S/C12H11N3OS2.3C2H6/c1-15-7-4-2-3-5-9(7)17-6-8(15)10-11(16)14-12(13)18-10;3*1-2/h2-5H,6H2,1H3,(H2,13,14,16);3*1-2H3/b10-8+;;;.
What are the key properties of (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane?
(5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane has a molecular weight of 367.58 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazol-4-one;ethane is sourced from PubChem (CID 142264505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).