6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid

C16H11N5O2S3 — CID 176578701

IUPAC6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Nc2nc3ccc(NSc4cccs4)cc3s2)nn1
InChIInChI=1S/C16H11N5O2S3/c22-15(23)11-5-6-13(20-19-11)18-16-17-10-4-3-9(8-12(10)25-16)21-26-14-2-1-7-24-14/h1-8,21H,(H,22,23)(H,17,18,20)
InChIKeyVXVPVMJNCTXZDK-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.71
Rot. Bonds6

About 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid

6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid (PubChem CID 176578701) has the molecular formula C16H11N5O2S3 and a molecular weight of 401.50 g/mol. Its IUPAC name is 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid
PubChem CID176578701
Molecular FormulaC16H11N5O2S3
Molecular Weight401.50 g/mol
Exact Mass401.01
IUPAC Name6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Nc2nc3ccc(NSc4cccs4)cc3s2)nn1
InChIInChI=1S/C16H11N5O2S3/c22-15(23)11-5-6-13(20-19-11)18-16-17-10-4-3-9(8-12(10)25-16)21-26-14-2-1-7-24-14/h1-8,21H,(H,22,23)(H,17,18,20)
InChIKeyVXVPVMJNCTXZDK-UHFFFAOYSA-N
XLogP4.71
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-[(4-Fluoro-1,3-benzothiazol-2-yl)amino]-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
CID 165153206
Ethyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
CID 108775971
Methyl 6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyridazine-3-carboxylate
CID 108775972
6-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66869978
6-[[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridazine-3-carboxylic acid
CID 144814933
2-[[6-(1,3-Benzothiazol-2-ylamino)pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155592338
6-[[6-(1,3-Benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylic acid
CID 155592552
5-(Azetidin-3-yl)-2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 155592710
6-[[6-(1,3-Benzothiazol-2-ylamino)-4,5-dimethylpyridazin-3-yl]amino]pyridine-2-carboxylic acid
CID 155592824
2-[[6-(1,3-Benzothiazol-2-ylamino)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155593017
2-[[6-(1,3-Benzothiazol-2-ylamino)-5-(hydroxymethyl)-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 155593020
5-[[6-(1,3-Benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylic acid
CID 155593117

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid (CID 176578701) is 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid is O=C(O)c1ccc(Nc2nc3ccc(NSc4cccs4)cc3s2)nn1.
What is the InChIKey of 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid?
The InChIKey is VXVPVMJNCTXZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S3/c22-15(23)11-5-6-13(20-19-11)18-16-17-10-4-3-9(8-12(10)25-16)21-26-14-2-1-7-24-14/h1-8,21H,(H,22,23)(H,17,18,20).
What are the key properties of 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid?
6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid has a molecular weight of 401.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]amino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 176578701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).