(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C20H19N3O4S — CID 43952372

IUPAC(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1OC
InChIInChI=1S/C20H19N3O4S/c1-12(24)21-14-6-7-15-18(11-14)28-20(22-15)23-19(25)9-5-13-4-8-16(26-2)17(10-13)27-3/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b9-5-
InChIKeyVSOHSQLEHKEQSS-UITAMQMPSA-N
MW397.46 g/mol
LogP3.92
Rot. Bonds6

About (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 43952372) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID43952372
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1OC
InChIInChI=1S/C20H19N3O4S/c1-12(24)21-14-6-7-15-18(11-14)28-20(22-15)23-19(25)9-5-13-4-8-16(26-2)17(10-13)27-3/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b9-5-
InChIKeyVSOHSQLEHKEQSS-UITAMQMPSA-N
XLogP3.92
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4575832
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide
CID 90601785
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6213032
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 43952372) is (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C\C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1OC.
What is the InChIKey of (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is VSOHSQLEHKEQSS-UITAMQMPSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(24)21-14-6-7-15-18(11-14)28-20(22-15)23-19(25)9-5-13-4-8-16(26-2)17(10-13)27-3/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b9-5-.
What are the key properties of (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 397.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43952372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).