3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide

C19H18N2O2S — CID 76856997

IUPAC3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1NC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O2S/c1-2-13-23-16-9-5-3-7-14(16)20-18(22)11-12-19-21-15-8-4-6-10-17(15)24-19/h3-12H,2,13H2,1H3,(H,20,22)
InChIKeyIQBXXGHPZYWEFA-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.74
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide (PubChem CID 76856997) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
PubChem CID76856997
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1NC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O2S/c1-2-13-23-16-9-5-3-7-14(16)20-18(22)11-12-19-21-15-8-4-6-10-17(15)24-19/h3-12H,2,13H2,1H3,(H,20,22)
InChIKeyIQBXXGHPZYWEFA-UHFFFAOYSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
N-(2-butoxyphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4081938
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16552167
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
N-naphthalen-1-yl-3-(2-propoxyphenyl)prop-2-enamide
CID 4089044
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 134059388

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide (CID 76856997) is 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1NC(=O)C=Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide?
The InChIKey is IQBXXGHPZYWEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-2-13-23-16-9-5-3-7-14(16)20-18(22)11-12-19-21-15-8-4-6-10-17(15)24-19/h3-12H,2,13H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76856997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).