(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide

C18H14Cl2N2OS — CID 9392949

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2OS/c1-22(11-16-21-14-7-2-3-8-15(14)24-16)17(23)10-9-12-5-4-6-13(19)18(12)20/h2-10H,11H2,1H3/b10-9+
InChIKeyMKSLZVGQDFMNJV-MDZDMXLPSA-N
MW377.30 g/mol
LogP5.27
Rot. Bonds4

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide (PubChem CID 9392949) has the molecular formula C18H14Cl2N2OS and a molecular weight of 377.30 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide
PubChem CID9392949
Molecular FormulaC18H14Cl2N2OS
Molecular Weight377.30 g/mol
Exact Mass376.02
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2OS/c1-22(11-16-21-14-7-2-3-8-15(14)24-16)17(23)10-9-12-5-4-6-13(19)18(12)20/h2-10H,11H2,1H3/b10-9+
InChIKeyMKSLZVGQDFMNJV-MDZDMXLPSA-N
XLogP5.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N-methyl-3-phenylprop-2-enamide
CID 7670126
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
(E)-3-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylprop-2-enamide
CID 26419063
(E)-3-(2,3-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 39972101
3-(2,3-dichlorophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940070
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 26419183
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-2,3,5-trichloro-6-hydroxy-N-methylbenzamide
CID 112820955
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide (CID 9392949) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide is CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1cccc(Cl)c1Cl.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide?
The InChIKey is MKSLZVGQDFMNJV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14Cl2N2OS/c1-22(11-16-21-14-7-2-3-8-15(14)24-16)17(23)10-9-12-5-4-6-13(19)18(12)20/h2-10H,11H2,1H3/b10-9+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide has a molecular weight of 377.30 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dichlorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9392949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).