N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide

C23H17ClN2O2S — CID 3311978

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S/c1-28-20-12-9-16(23-26-18-4-2-3-5-21(18)29-23)14-19(20)25-22(27)13-8-15-6-10-17(24)11-7-15/h2-14H,1H3,(H,25,27)
InChIKeyYYCGSOYHWUALGP-UHFFFAOYSA-N
MW420.92 g/mol
LogP6.28
Rot. Bonds5

About N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 3311978) has the molecular formula C23H17ClN2O2S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID3311978
Molecular FormulaC23H17ClN2O2S
Molecular Weight420.92 g/mol
Exact Mass420.07
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S/c1-28-20-12-9-16(23-26-18-4-2-3-5-21(18)29-23)14-19(20)25-22(27)13-8-15-6-10-17(24)11-7-15/h2-14H,1H3,(H,25,27)
InChIKeyYYCGSOYHWUALGP-UHFFFAOYSA-N
XLogP6.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 56.28
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

(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
CID 17096522
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17116589
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
(E)-N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17093112
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 22778274
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-4-(hydroxyamino)benzamide
CID 88990043
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 3311978) is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is YYCGSOYHWUALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S/c1-28-20-12-9-16(23-26-18-4-2-3-5-21(18)29-23)14-19(20)25-22(27)13-8-15-6-10-17(24)11-7-15/h2-14H,1H3,(H,25,27).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 420.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 3311978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).