4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid

C15H10N4O3S2 — CID 2753523

IUPAC4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
SMILESN#CC(=NNc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H10N4O3S2/c16-9-13(15-17-12-3-1-2-4-14(12)23-15)19-18-10-5-7-11(8-6-10)24(20,21)22/h1-8,18H,(H,20,21,22)
InChIKeyMMJPRTHFLGOVBZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.88
Rot. Bonds4

About 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid

4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 2753523) has the molecular formula C15H10N4O3S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
PubChem CID2753523
Molecular FormulaC15H10N4O3S2
Molecular Weight358.40 g/mol
Exact Mass358.02
IUPAC Name4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
SMILESN#CC(=NNc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C15H10N4O3S2/c16-9-13(15-17-12-3-1-2-4-14(12)23-15)19-18-10-5-7-11(8-6-10)24(20,21)22/h1-8,18H,(H,20,21,22)
InChIKeyMMJPRTHFLGOVBZ-UHFFFAOYSA-N
XLogP2.88
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4190748
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339731
N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
CID 5105789

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid (CID 2753523) is 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid is N#CC(=NNc1ccc(S(=O)(=O)O)cc1)c1nc2ccccc2s1.
What is the InChIKey of 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is MMJPRTHFLGOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3S2/c16-9-13(15-17-12-3-1-2-4-14(12)23-15)19-18-10-5-7-11(8-6-10)24(20,21)22/h1-8,18H,(H,20,21,22).
What are the key properties of 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid?
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 358.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 2753523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).