methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

C21H19N3O4S — CID 7125467

IUPACmethyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H19N3O4S/c1-14(25)22-16-9-10-17-18(12-16)29-21(24(17)13-20(27)28-2)23-19(26)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,25)/b11-8+,23-21-
InChIKeyPANSFURYQIAQRW-ARDXNMSASA-N
MW409.47 g/mol
LogP2.97
Rot. Bonds5

About methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7125467) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7125467
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Namemethyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H19N3O4S/c1-14(25)22-16-9-10-17-18(12-16)29-21(24(17)13-20(27)28-2)23-19(26)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,25)/b11-8+,23-21-
InChIKeyPANSFURYQIAQRW-ARDXNMSASA-N
XLogP2.97
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5140378
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3450485
methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3411293
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
methyl 2-[6-acetamido-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4146721
methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4620098
methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204659
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5098572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 7125467) is methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PANSFURYQIAQRW-ARDXNMSASA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14(25)22-16-9-10-17-18(12-16)29-21(24(17)13-20(27)28-2)23-19(26)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,25)/b11-8+,23-21-.
What are the key properties of methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 409.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7125467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).