(Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide

C19H17N3O4S — CID 68544111

IUPAC(Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide
SMILESC/C(N)=N\c1ccc2nc(-c3ccccc3)sc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H13N3S.C4H4O4/c1-10(16)17-12-7-8-13-14(9-12)19-15(18-13)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-9H,1H3,(H2,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDCSNOZIBIPLYKP-BTJKTKAUSA-N
MW383.43 g/mol
LogP3.68
Rot. Bonds4

About (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide

(Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide (PubChem CID 68544111) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide
PubChem CID68544111
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide
SMILESC/C(N)=N\c1ccc2nc(-c3ccccc3)sc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H13N3S.C4H4O4/c1-10(16)17-12-7-8-13-14(9-12)19-15(18-13)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-9H,1H3,(H2,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDCSNOZIBIPLYKP-BTJKTKAUSA-N
XLogP3.68
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
2-phenyl-1,3-benzothiazole-5,6-diol
CID 141168347
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
(2-phenyl-1,3-benzothiazol-6-yl)boronic acid
CID 131531853
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 4126605
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135717815
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide?
The IUPAC name of (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide (CID 68544111) is (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide is C/C(N)=N\c1ccc2nc(-c3ccccc3)sc2c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide?
The InChIKey is DCSNOZIBIPLYKP-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H13N3S.C4H4O4/c1-10(16)17-12-7-8-13-14(9-12)19-15(18-13)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-9H,1H3,(H2,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide?
(Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide has a molecular weight of 383.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N'-(2-phenyl-1,3-benzothiazol-6-yl)ethanimidamide is sourced from PubChem (CID 68544111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).