methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate

C18H16N2O4S2 — CID 3349289

IUPACmethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(OC)ccc21
InChIInChI=1S/C18H16N2O4S2/c1-23-12-5-7-14-15(10-12)26-18(20(14)11-17(22)24-2)19-16(21)8-6-13-4-3-9-25-13/h3-10H,11H2,1-2H3/b8-6?,19-18-
InChIKeyCIVBDYPVQUDVCD-CGKLIVCGSA-N
MW388.47 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 3349289) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID3349289
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(OC)ccc21
InChIInChI=1S/C18H16N2O4S2/c1-23-12-5-7-14-15(10-12)26-18(20(14)11-17(22)24-2)19-16(21)8-6-13-4-3-9-25-13/h3-10H,11H2,1-2H3/b8-6?,19-18-
InChIKeyCIVBDYPVQUDVCD-CGKLIVCGSA-N
XLogP3.09
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006596
methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3450485
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
methyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939984
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5098572
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7125467
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940025
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (CID 3349289) is methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CIVBDYPVQUDVCD-CGKLIVCGSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-23-12-5-7-14-15(10-12)26-18(20(14)11-17(22)24-2)19-16(21)8-6-13-4-3-9-25-13/h3-10H,11H2,1-2H3/b8-6?,19-18-.
What are the key properties of methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 388.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3349289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).