2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide

C21H21ClN2O3S — CID 6213138

IUPAC2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/c2nc3ccccc3s2)cc(Cl)c1OCC(=O)N(C)C
InChIInChI=1S/C21H21ClN2O3S/c1-4-26-17-12-14(11-15(22)21(17)27-13-20(25)24(2)3)9-10-19-23-16-7-5-6-8-18(16)28-19/h5-12H,4,13H2,1-3H3/b10-9+
InChIKeyGCNLDBBKMPGMBA-MDZDMXLPSA-N
MW416.93 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 6213138) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID6213138
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/c2nc3ccccc3s2)cc(Cl)c1OCC(=O)N(C)C
InChIInChI=1S/C21H21ClN2O3S/c1-4-26-17-12-14(11-15(22)21(17)27-13-20(25)24(2)3)9-10-19-23-16-7-5-6-8-18(16)28-19/h5-12H,4,13H2,1-3H3/b10-9+
InChIKeyGCNLDBBKMPGMBA-MDZDMXLPSA-N
XLogP4.99
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 17437785
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-[2-(3-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 75890376
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 26419183
tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 9074660
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 23932760
2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 39902492
ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 124603650
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 4033723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide (CID 6213138) is 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=C/c2nc3ccccc3s2)cc(Cl)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is GCNLDBBKMPGMBA-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-4-26-17-12-14(11-15(22)21(17)27-13-20(25)24(2)3)9-10-19-23-16-7-5-6-8-18(16)28-19/h5-12H,4,13H2,1-3H3/b10-9+.
What are the key properties of 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 416.93 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 6213138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).