[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate

C16H13ClN2O4S — CID 89161748

IUPAC[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)O/C(C#N)=C1\Sc2cc(Cl)ccc2N1C
InChIInChI=1S/C16H13ClN2O4S/c1-3-14(20)22-7-6-15(21)23-12(9-18)16-19(2)11-5-4-10(17)8-13(11)24-16/h3-5,8H,1,6-7H2,2H3/b16-12-
InChIKeyJUSNUBNJLHBUEM-VBKFSLOCSA-N
MW364.81 g/mol
LogP3.24
Rot. Bonds5

About [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate

[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate (PubChem CID 89161748) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate
PubChem CID89161748
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)O/C(C#N)=C1\Sc2cc(Cl)ccc2N1C
InChIInChI=1S/C16H13ClN2O4S/c1-3-14(20)22-7-6-15(21)23-12(9-18)16-19(2)11-5-4-10(17)8-13(11)24-16/h3-5,8H,1,6-7H2,2H3/b16-12-
InChIKeyJUSNUBNJLHBUEM-VBKFSLOCSA-N
XLogP3.24
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate?
The IUPAC name of [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate (CID 89161748) is [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate.
What is the SMILES notation for [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate?
The canonical SMILES for [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate is C=CC(=O)OCCC(=O)O/C(C#N)=C1\Sc2cc(Cl)ccc2N1C.
What is the InChIKey of [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate?
The InChIKey is JUSNUBNJLHBUEM-VBKFSLOCSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-3-14(20)22-7-6-15(21)23-12(9-18)16-19(2)11-5-4-10(17)8-13(11)24-16/h3-5,8H,1,6-7H2,2H3/b16-12-.
What are the key properties of [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate?
[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate has a molecular weight of 364.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-cyanomethyl] 3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 89161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).