(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide

C18H13ClN2O2S — CID 11728016

IUPAC(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide
SMILESCC(=O)/C(=C\c1ccccc1)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H13ClN2O2S/c1-11(22)14(9-12-5-3-2-4-6-12)17(23)21-18-20-15-8-7-13(19)10-16(15)24-18/h2-10H,1H3,(H,20,21,23)/b14-9+
InChIKeyHUPYKWDWRUWBNF-NTEUORMPSA-N
MW356.83 g/mol
LogP4.56
Rot. Bonds4

About (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide

(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide (PubChem CID 11728016) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide
PubChem CID11728016
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide
SMILESCC(=O)/C(=C\c1ccccc1)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H13ClN2O2S/c1-11(22)14(9-12-5-3-2-4-6-12)17(23)21-18-20-15-8-7-13(19)10-16(15)24-18/h2-10H,1H3,(H,20,21,23)/b14-9+
InChIKeyHUPYKWDWRUWBNF-NTEUORMPSA-N
XLogP4.56
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 890141
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
(2R)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 29048022
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55464576
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 169288590
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 108739147
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide?
The IUPAC name of (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide (CID 11728016) is (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide?
The canonical SMILES for (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide is CC(=O)/C(=C\c1ccccc1)C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide?
The InChIKey is HUPYKWDWRUWBNF-NTEUORMPSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c1-11(22)14(9-12-5-3-2-4-6-12)17(23)21-18-20-15-8-7-13(19)10-16(15)24-18/h2-10H,1H3,(H,20,21,23)/b14-9+.
What are the key properties of (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide?
(2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide has a molecular weight of 356.83 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-(6-chloro-1,3-benzothiazol-2-yl)-3-oxobutanamide is sourced from PubChem (CID 11728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).