5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid

C17H16N6O3S2 — CID 168604685

IUPAC5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid
SMILESNC(N)=N/C(N)=N/c1ccc(C=Cc2nc3ccccc3s2)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H16N6O3S2/c18-16(19)23-17(20)21-11-7-5-10(14(9-11)28(24,25)26)6-8-15-22-12-3-1-2-4-13(12)27-15/h1-9H,(H,24,25,26)(H6,18,19,20,21,23)
InChIKeyWQFRYWRVRNNGBH-UHFFFAOYSA-N
MW416.49 g/mol
LogP1.93
Rot. Bonds4

About 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid

5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid (PubChem CID 168604685) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid
PubChem CID168604685
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Name5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid
SMILESNC(N)=N/C(N)=N/c1ccc(C=Cc2nc3ccccc3s2)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H16N6O3S2/c18-16(19)23-17(20)21-11-7-5-10(14(9-11)28(24,25)26)6-8-15-22-12-3-1-2-4-13(12)27-15/h1-9H,(H,24,25,26)(H6,18,19,20,21,23)
InChIKeyWQFRYWRVRNNGBH-UHFFFAOYSA-N
XLogP1.93
TPSA170.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 51.93
H-Bond Donors ≤ 54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-pyrrolidin-1-ylbenzenesulfonic acid
CID 168514715
2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
CID 168639612
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173333414
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
5-azido-2-[2-(4-azido-2-sulfophenyl)ethenyl]benzenesulfonic acid;2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 162135008
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
imino-[4-[(E)-2-[4-(iminoazaniumylideneamino)-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminoazanium
CID 155420692
2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 7966865

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid (CID 168604685) is 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid is NC(N)=N/C(N)=N/c1ccc(C=Cc2nc3ccccc3s2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid?
The InChIKey is WQFRYWRVRNNGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c18-16(19)23-17(20)21-11-7-5-10(14(9-11)28(24,25)26)6-8-15-22-12-3-1-2-4-13(12)27-15/h1-9H,(H,24,25,26)(H6,18,19,20,21,23).
What are the key properties of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid?
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid has a molecular weight of 416.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-[2-(1,3-benzothiazol-2-yl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 168604685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).