6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid

C19H14N4O2S2 — CID 78168402

IUPAC6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
SMILESCC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1
InChIInChI=1S/C19H14N4O2S2/c1-11(22-23-19-21-13-5-2-3-8-16(13)27-19)15-9-10-17(26-15)12-6-4-7-14(20-12)18(24)25/h2-10H,1H3,(H,21,23)(H,24,25)
InChIKeySRWFHBGNGFRWNX-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.95
Rot. Bonds5

About 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid

6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid (PubChem CID 78168402) has the molecular formula C19H14N4O2S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
PubChem CID78168402
Molecular FormulaC19H14N4O2S2
Molecular Weight394.48 g/mol
Exact Mass394.06
IUPAC Name6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
SMILESCC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1
InChIInChI=1S/C19H14N4O2S2/c1-11(22-23-19-21-13-5-2-3-8-16(13)27-19)15-9-10-17(26-15)12-6-4-7-14(20-12)18(24)25/h2-10H,1H3,(H,21,23)(H,24,25)
InChIKeySRWFHBGNGFRWNX-UHFFFAOYSA-N
XLogP4.95
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.95
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'}

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Related Compounds

6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid
CID 71747851
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 5351439
6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
CID 73347485
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
6-[5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 78167295
6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 71745695
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017037
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
CID 9017097

Frequently Asked Questions

What is the IUPAC name of 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid (CID 78168402) is 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid is CC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1.
What is the InChIKey of 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid?
The InChIKey is SRWFHBGNGFRWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S2/c1-11(22-23-19-21-13-5-2-3-8-16(13)27-19)15-9-10-17(26-15)12-6-4-7-14(20-12)18(24)25/h2-10H,1H3,(H,21,23)(H,24,25).
What are the key properties of 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid?
6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 78168402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).