(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one

C12H9N3OS2 — CID 162346643

IUPAC(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one
SMILESCSC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIInChI=1S/C12H9N3OS2/c1-17-12-14-9(11(16)15-12)4-7-2-3-8-10(5-7)18-6-13-8/h2-6H,1H3,(H,14,15,16)/b9-4-
InChIKeyNZDRADBGAYYNIN-WTKPLQERSA-N
MW275.36 g/mol
LogP2.49
Rot. Bonds1

About (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one

(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one (PubChem CID 162346643) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one
PubChem CID162346643
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one
SMILESCSC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIInChI=1S/C12H9N3OS2/c1-17-12-14-9(11(16)15-12)4-7-2-3-8-10(5-7)18-6-13-8/h2-6H,1H3,(H,14,15,16)/b9-4-
InChIKeyNZDRADBGAYYNIN-WTKPLQERSA-N
XLogP2.49
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one (CID 162346643) is (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one is CSC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1.
What is the InChIKey of (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
The InChIKey is NZDRADBGAYYNIN-WTKPLQERSA-N. The full InChI is InChI=1S/C12H9N3OS2/c1-17-12-14-9(11(16)15-12)4-7-2-3-8-10(5-7)18-6-13-8/h2-6H,1H3,(H,14,15,16)/b9-4-.
What are the key properties of (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one?
(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one has a molecular weight of 275.36 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-methylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 162346643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).