(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide

C22H23ClN2O3S — CID 26419183

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H23ClN2O3S/c1-4-11-28-22-16(23)12-15(13-18(22)27-3)9-10-21(26)25(2)14-20-24-17-7-5-6-8-19(17)29-20/h5-10,12-13H,4,11,14H2,1-3H3/b10-9+
InChIKeyCKIUIMQQUPFABT-MDZDMXLPSA-N
MW430.96 g/mol
LogP5.42
Rot. Bonds8

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide (PubChem CID 26419183) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
PubChem CID26419183
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C22H23ClN2O3S/c1-4-11-28-22-16(23)12-15(13-18(22)27-3)9-10-21(26)25(2)14-20-24-17-7-5-6-8-19(17)29-20/h5-10,12-13H,4,11,14H2,1-3H3/b10-9+
InChIKeyCKIUIMQQUPFABT-MDZDMXLPSA-N
XLogP5.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846823
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26619838
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide
CID 9392949
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 26419063
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 30731457
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
CID 86971564

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide (CID 26419183) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide is CCCOc1c(Cl)cc(/C=C/C(=O)N(C)Cc2nc3ccccc3s2)cc1OC.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is CKIUIMQQUPFABT-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-4-11-28-22-16(23)12-15(13-18(22)27-3)9-10-21(26)25(2)14-20-24-17-7-5-6-8-19(17)29-20/h5-10,12-13H,4,11,14H2,1-3H3/b10-9+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 430.96 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 26419183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).