2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

C22H15ClN2O3S — CID 4045786

IUPAC2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(Nc1ccc(Cl)cc1)C(=Cc1ccc(O)c(O)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H15ClN2O3S/c23-14-6-8-15(9-7-14)24-21(28)16(11-13-5-10-18(26)19(27)12-13)22-25-17-3-1-2-4-20(17)29-22/h1-12,26-27H,(H,24,28)
InChIKeyGURNIKSSHIVZBQ-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.54
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 4045786) has the molecular formula C22H15ClN2O3S and a molecular weight of 422.89 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID4045786
Molecular FormulaC22H15ClN2O3S
Molecular Weight422.89 g/mol
Exact Mass422.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(Nc1ccc(Cl)cc1)C(=Cc1ccc(O)c(O)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H15ClN2O3S/c23-14-6-8-15(9-7-14)24-21(28)16(11-13-5-10-18(26)19(27)12-13)22-25-17-3-1-2-4-20(17)29-22/h1-12,26-27H,(H,24,28)
InChIKeyGURNIKSSHIVZBQ-UHFFFAOYSA-N
XLogP5.54
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonylprop-2-enehydrazide
CID 165413100
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
N-[(E)-(4-chlorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 15366501
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 22778274
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
CID 6518634
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 4045786) is 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(Nc1ccc(Cl)cc1)C(=Cc1ccc(O)c(O)c1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is GURNIKSSHIVZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3S/c23-14-6-8-15(9-7-14)24-21(28)16(11-13-5-10-18(26)19(27)12-13)22-25-17-3-1-2-4-20(17)29-22/h1-12,26-27H,(H,24,28).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 422.89 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 4045786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).