(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide

C23H16N4OS — CID 134059388

IUPAC(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H16N4OS/c28-21(13-14-22-25-19-11-5-6-12-20(19)29-22)24-16-8-2-1-7-15(16)23-26-17-9-3-4-10-18(17)27-23/h1-14H,(H,24,28)(H,26,27)/b14-13+
InChIKeyKPQITDLVBQAPPY-BUHFOSPRSA-N
MW396.48 g/mol
LogP5.49
Rot. Bonds4

About (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide

(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 134059388) has the molecular formula C23H16N4OS and a molecular weight of 396.48 g/mol. Its IUPAC name is (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID134059388
Molecular FormulaC23H16N4OS
Molecular Weight396.48 g/mol
Exact Mass396.10
IUPAC Name(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)Nc1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H16N4OS/c28-21(13-14-22-25-19-11-5-6-12-20(19)29-22)24-16-8-2-1-7-15(16)23-26-17-9-3-4-10-18(17)27-23/h1-14H,(H,24,28)(H,26,27)/b14-13+
InChIKeyKPQITDLVBQAPPY-BUHFOSPRSA-N
XLogP5.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002526
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 155125753
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
CID 158020674
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide (CID 134059388) is (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)Nc1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is KPQITDLVBQAPPY-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H16N4OS/c28-21(13-14-22-25-19-11-5-6-12-20(19)29-22)24-16-8-2-1-7-15(16)23-26-17-9-3-4-10-18(17)27-23/h1-14H,(H,24,28)(H,26,27)/b14-13+.
What are the key properties of (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 396.48 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 134059388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).