(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H19N3O3S — CID 55515246

IUPAC(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)Nc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C20H19N3O3S/c1-12-4-8-17(26-3)14(10-12)5-9-19(25)23-20-22-16-7-6-15(21-13(2)24)11-18(16)27-20/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b9-5+
InChIKeyMEYWLPAORNZAME-WEVVVXLNSA-N
MW381.46 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 55515246) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID55515246
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)Nc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C20H19N3O3S/c1-12-4-8-17(26-3)14(10-12)5-9-19(25)23-20-22-16-7-6-15(21-13(2)24)11-18(16)27-20/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b9-5+
InChIKeyMEYWLPAORNZAME-WEVVVXLNSA-N
XLogP4.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
(E)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7669441
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55514740
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
ethyl 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 27674714
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6287988
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 55515246) is (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)Nc1nc2ccc(NC(C)=O)cc2s1.
What is the InChIKey of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is MEYWLPAORNZAME-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-4-8-17(26-3)14(10-12)5-9-19(25)23-20-22-16-7-6-15(21-13(2)24)11-18(16)27-20/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b9-5+.
What are the key properties of (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 381.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 55515246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).