5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid

C14H12N2O3S — CID 107805894

IUPAC5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2ccc3ncsc3c2)cc1C(=O)O
InChIInChI=1S/C14H12N2O3S/c1-8-11(14(17)18)5-10(19-8)6-15-9-2-3-12-13(4-9)20-7-16-12/h2-5,7,15H,6H2,1H3,(H,17,18)
InChIKeyRPBVBOGYKKLQRB-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.51
Rot. Bonds4

About 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid

5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 107805894) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID107805894
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2ccc3ncsc3c2)cc1C(=O)O
InChIInChI=1S/C14H12N2O3S/c1-8-11(14(17)18)5-10(19-8)6-15-9-2-3-12-13(4-9)20-7-16-12/h2-5,7,15H,6H2,1H3,(H,17,18)
InChIKeyRPBVBOGYKKLQRB-UHFFFAOYSA-N
XLogP3.51
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233603
5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114222421
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
CID 103818814
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid (CID 107805894) is 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2ccc3ncsc3c2)cc1C(=O)O.
What is the InChIKey of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is RPBVBOGYKKLQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8-11(14(17)18)5-10(19-8)6-15-9-2-3-12-13(4-9)20-7-16-12/h2-5,7,15H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 107805894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).