N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide

C20H13BrN2OS2 — CID 87417205

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(Nc1nc2ccccc2s1)C(=Cc1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2OS2/c21-14-9-7-13(8-10-14)16(12-15-4-3-11-25-15)19(24)23-20-22-17-5-1-2-6-18(17)26-20/h1-12H,(H,22,23,24)
InChIKeyJSRPLUUDKRRWGT-UHFFFAOYSA-N
MW441.38 g/mol
LogP6.30
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide

N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 87417205) has the molecular formula C20H13BrN2OS2 and a molecular weight of 441.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID87417205
Molecular FormulaC20H13BrN2OS2
Molecular Weight441.38 g/mol
Exact Mass439.97
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(Nc1nc2ccccc2s1)C(=Cc1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2OS2/c21-14-9-7-13(8-10-14)16(12-15-4-3-11-25-15)19(24)23-20-22-17-5-1-2-6-18(17)26-20/h1-12H,(H,22,23,24)
InChIKeyJSRPLUUDKRRWGT-UHFFFAOYSA-N
XLogP6.30
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 56.30
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)-2-(4-bromophenyl)-N-pyridin-2-yl-3-thiophen-2-ylprop-2-enamide
CID 21093978
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(E)-N-hydroxy-2-phenyl-3-thiophen-2-ylprop-2-enamide
CID 11379581
CID 89092361
CID 89092361
2-(4-cyanophenyl)-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 85152597
(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 154699140
2-amino-N-(1,3-benzothiazol-2-yl)-4-bromobenzamide
CID 79713852
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
CID 75082550
N-(1,3-benzothiazol-2-yl)-2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]acetamide
CID 25140302
N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
CID 9035794
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide (CID 87417205) is N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide is O=C(Nc1nc2ccccc2s1)C(=Cc1cccs1)c1ccc(Br)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is JSRPLUUDKRRWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2OS2/c21-14-9-7-13(8-10-14)16(12-15-4-3-11-25-15)19(24)23-20-22-17-5-1-2-6-18(17)26-20/h1-12H,(H,22,23,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide?
N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 441.38 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 87417205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).