methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

C20H17ClN2O3S — CID 41204659

IUPACmethyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H17ClN2O3S/c1-13-15(21)9-10-16-19(13)23(12-18(25)26-2)20(27-16)22-17(24)11-8-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b11-8+,22-20-
InChIKeyWCBKFHBAAFXCFW-VPRJXVDDSA-N
MW400.89 g/mol
LogP3.98
Rot. Bonds4

About methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204659) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204659
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Namemethyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H17ClN2O3S/c1-13-15(21)9-10-16-19(13)23(12-18(25)26-2)20(27-16)22-17(24)11-8-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b11-8+,22-20-
InChIKeyWCBKFHBAAFXCFW-VPRJXVDDSA-N
XLogP3.98
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
methyl 2-[4,5-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942098
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204731
methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7125467
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204912
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
methyl 2-[4,5-dichloro-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942152
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41204659) is methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WCBKFHBAAFXCFW-VPRJXVDDSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-13-15(21)9-10-16-19(13)23(12-18(25)26-2)20(27-16)22-17(24)11-8-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b11-8+,22-20-.
What are the key properties of methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 400.89 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).