(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide

C30H20N4O2S2 — CID 6476050

IUPAC(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H20N4O2S2/c35-27(31-21-13-9-19(10-14-21)29-33-23-5-1-3-7-25(23)37-29)17-18-28(36)32-22-15-11-20(12-16-22)30-34-24-6-2-4-8-26(24)38-30/h1-18H,(H,31,35)(H,32,36)/b18-17+
InChIKeyGJFVHOITIHWUSN-ISLYRVAYSA-N
MW532.65 g/mol
LogP7.37
Rot. Bonds6

About (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide

(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide (PubChem CID 6476050) has the molecular formula C30H20N4O2S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide
PubChem CID6476050
Molecular FormulaC30H20N4O2S2
Molecular Weight532.65 g/mol
Exact Mass532.10
IUPAC Name(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H20N4O2S2/c35-27(31-21-13-9-19(10-14-21)29-33-23-5-1-3-7-25(23)37-29)17-18-28(36)32-22-15-11-20(12-16-22)30-34-24-6-2-4-8-26(24)38-30/h1-18H,(H,31,35)(H,32,36)/b18-17+
InChIKeyGJFVHOITIHWUSN-ISLYRVAYSA-N
XLogP7.37
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 941149
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 2738355
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469
F0725-0480
CID 2880652
2-(4-Chloroacetylaminophenyl)benzothiazole
CID 385071
(2E)-4-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino}-4-oxobut-2-enoic acid
CID 675806
N-[3-(1,3-benzothiazol-2-yl)phenyl]acetamide
CID 774490
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-methyl(methylsulfonyl)anilino]acetamide
CID 1001183
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1281370

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide?
The IUPAC name of (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide (CID 6476050) is (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide.
What is the SMILES notation for (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide?
The canonical SMILES for (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide is O=C(/C=C/C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide?
The InChIKey is GJFVHOITIHWUSN-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H20N4O2S2/c35-27(31-21-13-9-19(10-14-21)29-33-23-5-1-3-7-25(23)37-29)17-18-28(36)32-22-15-11-20(12-16-22)30-34-24-6-2-4-8-26(24)38-30/h1-18H,(H,31,35)(H,32,36)/b18-17+.
What are the key properties of (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide?
(E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide has a molecular weight of 532.65 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]but-2-enediamide is sourced from PubChem (CID 6476050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).