(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one

C21H14N2O2S — CID 58659814

IUPAC(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCN1/C(=C2/N=C(c3ccccc3)OC2=O)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H14N2O2S/c1-23-18-15-10-6-5-7-13(15)11-12-16(18)26-20(23)17-21(24)25-19(22-17)14-8-3-2-4-9-14/h2-12H,1H3/b20-17-
InChIKeyOXVCWOKJXFTKDA-JZJYNLBNSA-N
MW358.42 g/mol
LogP4.55
Rot. Bonds1

About (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one

(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 58659814) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID58659814
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCN1/C(=C2/N=C(c3ccccc3)OC2=O)Sc2ccc3ccccc3c21
InChIInChI=1S/C21H14N2O2S/c1-23-18-15-10-6-5-7-13(15)11-12-16(18)26-20(23)17-21(24)25-19(22-17)14-8-3-2-4-9-14/h2-12H,1H3/b20-17-
InChIKeyOXVCWOKJXFTKDA-JZJYNLBNSA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.55
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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Related Compounds

(4E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 22887448
(4E)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
CID 58659820
5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one
CID 59935274
4-(3-Methyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 72038683
4-(1-Methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 72384953
4-(1-Methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
CID 72384957
(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
CID 89890063
(5Z)-5-[(2Z)-2-(1-butylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-3-isocyano-4-(4-methylphenyl)furan-2-one
CID 158343353
4-(3-Ethyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 4610428
(4E)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-phenyl-1,3-oxazol-5(4H)-one
CID 6163541
4-(3-Methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 24020826
(4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-phenyl-1,3-oxazol-5(4H)-one
CID 25250696

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one (CID 58659814) is (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one is CN1/C(=C2/N=C(c3ccccc3)OC2=O)Sc2ccc3ccccc3c21.
What is the InChIKey of (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is OXVCWOKJXFTKDA-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-23-18-15-10-6-5-7-13(15)11-12-16(18)26-20(23)17-21(24)25-19(22-17)14-8-3-2-4-9-14/h2-12H,1H3/b20-17-.
What are the key properties of (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one?
(4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 358.42 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 58659814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).