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

C22H14Cl2N2OS — CID 22778274

IUPAC(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H14Cl2N2OS/c23-15-8-5-14(6-9-15)7-12-21(27)25-18-11-10-16(24)13-17(18)22-26-19-3-1-2-4-20(19)28-22/h1-13H,(H,25,27)/b12-7+
InChIKeyYSWPPEGYKGROBQ-KPKJPENVSA-N
MW425.34 g/mol
LogP6.92
Rot. Bonds4

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

(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 22778274) has the molecular formula C22H14Cl2N2OS and a molecular weight of 425.34 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID22778274
Molecular FormulaC22H14Cl2N2OS
Molecular Weight425.34 g/mol
Exact Mass424.02
IUPAC Name(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H14Cl2N2OS/c23-15-8-5-14(6-9-15)7-12-21(27)25-18-11-10-16(24)13-17(18)22-26-19-3-1-2-4-20(19)28-22/h1-13H,(H,25,27)/b12-7+
InChIKeyYSWPPEGYKGROBQ-KPKJPENVSA-N
XLogP6.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-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
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 21170855
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
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)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
(E)-N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 1343973
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761663
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 22778274) is (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Cl)cc1-c1nc2ccccc2s1.
What is the InChIKey of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is YSWPPEGYKGROBQ-KPKJPENVSA-N. The full InChI is InChI=1S/C22H14Cl2N2OS/c23-15-8-5-14(6-9-15)7-12-21(27)25-18-11-10-16(24)13-17(18)22-26-19-3-1-2-4-20(19)28-22/h1-13H,(H,25,27)/b12-7+.
What are the key properties of (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 425.34 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 22778274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).