(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one

C18H14N2O2S — CID 34924427

IUPAC(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C3\Sc4ccccc4N3C)C(=O)O2)cc1
InChIInChI=1S/C18H14N2O2S/c1-11-7-9-12(10-8-11)16-19-15(18(21)22-16)17-20(2)13-5-3-4-6-14(13)23-17/h3-10H,1-2H3/b17-15-
InChIKeyMEISOAUGIHDRGK-ICFOKQHNSA-N
MW322.39 g/mol
LogP3.71
Rot. Bonds1

About (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 34924427) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID34924427
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C3\Sc4ccccc4N3C)C(=O)O2)cc1
InChIInChI=1S/C18H14N2O2S/c1-11-7-9-12(10-8-11)16-19-15(18(21)22-16)17-20(2)13-5-3-4-6-14(13)23-17/h3-10H,1-2H3/b17-15-
InChIKeyMEISOAUGIHDRGK-ICFOKQHNSA-N
XLogP3.71
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
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-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 34924427) is (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C3\Sc4ccccc4N3C)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is MEISOAUGIHDRGK-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-11-7-9-12(10-8-11)16-19-15(18(21)22-16)17-20(2)13-5-3-4-6-14(13)23-17/h3-10H,1-2H3/b17-15-.
What are the key properties of (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 322.39 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 34924427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).