2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol

C22H15N3O3S — CID 135533126

IUPAC2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
SMILESO=[N+]([O-])c1cccc(/C=C/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1
InChIInChI=1S/C22H15N3O3S/c26-20-14-16(23-12-4-6-15-5-3-7-17(13-15)25(27)28)10-11-18(20)22-24-19-8-1-2-9-21(19)29-22/h1-14,26H/b6-4+,23-12+
InChIKeyIZNXCMGMEQITKU-KUZNRIHWSA-N
MW401.45 g/mol
LogP5.99
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol

2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol (PubChem CID 135533126) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
PubChem CID135533126
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
SMILESO=[N+]([O-])c1cccc(/C=C/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1
InChIInChI=1S/C22H15N3O3S/c26-20-14-16(23-12-4-6-15-5-3-7-17(13-15)25(27)28)10-11-18(20)22-24-19-8-1-2-9-21(19)29-22/h1-14,26H/b6-4+,23-12+
InChIKeyIZNXCMGMEQITKU-KUZNRIHWSA-N
XLogP5.99
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058
(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2217476
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
CID 5074919
1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
CID 2297632
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-nitrobenzamide
CID 2756593
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
CID 4551622

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol (CID 135533126) is 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol is O=[N+]([O-])c1cccc(/C=C/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol?
The InChIKey is IZNXCMGMEQITKU-KUZNRIHWSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-20-14-16(23-12-4-6-15-5-3-7-17(13-15)25(27)28)10-11-18(20)22-24-19-8-1-2-9-21(19)29-22/h1-14,26H/b6-4+,23-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol?
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol has a molecular weight of 401.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol is sourced from PubChem (CID 135533126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).