N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide

C22H15ClN2O2S — CID 2880521

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H15ClN2O2S/c23-15-8-5-14(6-9-15)7-12-21(27)24-16-10-11-19(26)17(13-16)22-25-18-3-1-2-4-20(18)28-22/h1-13,26H,(H,24,27)
InChIKeyRIADNJZCZSTDQQ-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.97
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 2880521) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID2880521
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H15ClN2O2S/c23-15-8-5-14(6-9-15)7-12-21(27)24-16-10-11-19(26)17(13-16)22-25-18-3-1-2-4-20(18)28-22/h1-13,26H,(H,24,27)
InChIKeyRIADNJZCZSTDQQ-UHFFFAOYSA-N
XLogP5.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3759767
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 22778274
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 3311978
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17116641
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 137066820
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 2880521) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is RIADNJZCZSTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-15-8-5-14(6-9-15)7-12-21(27)24-16-10-11-19(26)17(13-16)22-25-18-3-1-2-4-20(18)28-22/h1-13,26H,(H,24,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 406.89 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 2880521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).