(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C16H14N2O3S — CID 7905074

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1noc(C)c1COC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C16H14N2O3S/c1-10-12(11(2)21-18-10)9-20-16(19)8-7-15-17-13-5-3-4-6-14(13)22-15/h3-8H,9H2,1-2H3/b8-7+
InChIKeyMBKWTUJQGIUQMI-BQYQJAHWSA-N
MW314.37 g/mol
LogP3.66
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7905074) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7905074
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1noc(C)c1COC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C16H14N2O3S/c1-10-12(11(2)21-18-10)9-20-16(19)8-7-15-17-13-5-3-4-6-14(13)22-15/h3-8H,9H2,1-2H3/b8-7+
InChIKeyMBKWTUJQGIUQMI-BQYQJAHWSA-N
XLogP3.66
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
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 (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7905074) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is Cc1noc(C)c1COC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is MBKWTUJQGIUQMI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-12(11(2)21-18-10)9-20-16(19)8-7-15-17-13-5-3-4-6-14(13)22-15/h3-8H,9H2,1-2H3/b8-7+.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 314.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7905074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).