methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

C21H19ClN2O4S — CID 41204880

IUPACmethyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)/C=C/c3ccccc3Cl)n(CC(=O)OC)c12
InChIInChI=1S/C21H19ClN2O4S/c1-3-28-16-9-6-10-17-20(16)24(13-19(26)27-2)21(29-17)23-18(25)12-11-14-7-4-5-8-15(14)22/h4-12H,3,13H2,1-2H3/b12-11+,23-21-
InChIKeyCUEUGFNZCVMKQG-IUILDABZSA-N
MW430.91 g/mol
LogP4.07
Rot. Bonds6

About methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204880) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204880
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)/C=C/c3ccccc3Cl)n(CC(=O)OC)c12
InChIInChI=1S/C21H19ClN2O4S/c1-3-28-16-9-6-10-17-20(16)24(13-19(26)27-2)21(29-17)23-18(25)12-11-14-7-4-5-8-15(14)22/h4-12H,3,13H2,1-2H3/b12-11+,23-21-
InChIKeyCUEUGFNZCVMKQG-IUILDABZSA-N
XLogP4.07
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.07
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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Related Compounds

methyl 2-[4,5-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942098
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 40886645
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[4-ethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153814
methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4192618
3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 4051535
methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204659
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
(E)-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 41202555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41204880) is methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)/C=C/c3ccccc3Cl)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CUEUGFNZCVMKQG-IUILDABZSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-3-28-16-9-6-10-17-20(16)24(13-19(26)27-2)21(29-17)23-18(25)12-11-14-7-4-5-8-15(14)22/h4-12H,3,13H2,1-2H3/b12-11+,23-21-.
What are the key properties of methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 430.91 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).