2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one

C22H13N3O6S — CID 153275100

IUPAC2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C(=C(O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O6S/c26-20(13-5-9-15(10-6-13)24(28)29)19(22-23-17-3-1-2-4-18(17)32-22)21(27)14-7-11-16(12-8-14)25(30)31/h1-12,26H
InChIKeyWIWJWLXWYBGMEE-UHFFFAOYSA-N
MW447.43 g/mol
LogP5.42
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one

2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one (PubChem CID 153275100) has the molecular formula C22H13N3O6S and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
PubChem CID153275100
Molecular FormulaC22H13N3O6S
Molecular Weight447.43 g/mol
Exact Mass447.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C(=C(O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O6S/c26-20(13-5-9-15(10-6-13)24(28)29)19(22-23-17-3-1-2-4-18(17)32-22)21(27)14-7-11-16(12-8-14)25(30)31/h1-12,26H
InChIKeyWIWJWLXWYBGMEE-UHFFFAOYSA-N
XLogP5.42
TPSA136.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
CID 6522349
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
CID 7733341
3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
CID 4968923
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one (CID 153275100) is 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one is O=C(C(=C(O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is WIWJWLXWYBGMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O6S/c26-20(13-5-9-15(10-6-13)24(28)29)19(22-23-17-3-1-2-4-18(17)32-22)21(27)14-7-11-16(12-8-14)25(30)31/h1-12,26H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one?
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 447.43 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 153275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).