(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide

C20H19N3O2S — CID 55519003

IUPAC(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C20H19N3O2S/c1-12-4-5-13(2)19-18(12)23-20(26-19)22-17(25)11-8-15-6-9-16(10-7-15)21-14(3)24/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b11-8+
InChIKeyKYEUQHBILPFBOZ-DHZHZOJOSA-N
MW365.46 g/mol
LogP4.52
Rot. Bonds4

About (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 55519003) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID55519003
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C20H19N3O2S/c1-12-4-5-13(2)19-18(12)23-20(26-19)22-17(25)11-8-15-6-9-16(10-7-15)21-14(3)24/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b11-8+
InChIKeyKYEUQHBILPFBOZ-DHZHZOJOSA-N
XLogP4.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 896647
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 53269402
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 98674905
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 55519003) is (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is KYEUQHBILPFBOZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-4-5-13(2)19-18(12)23-20(26-19)22-17(25)11-8-15-6-9-16(10-7-15)21-14(3)24/h4-11H,1-3H3,(H,21,24)(H,22,23,25)/b11-8+.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 365.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 55519003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).