3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid

C18H14N2O4S — CID 59429737

IUPAC3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C18H14N2O4S/c21-17(22)12-2-1-3-13(8-12)19-18-20-14(10-25-18)11-4-5-15-16(9-11)24-7-6-23-15/h1-5,8-10H,6-7H2,(H,19,20)(H,21,22)
InChIKeyXVJDCAOKVUTRKY-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.02
Rot. Bonds4

About 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid

3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 59429737) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID59429737
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIInChI=1S/C18H14N2O4S/c21-17(22)12-2-1-3-13(8-12)19-18-20-14(10-25-18)11-4-5-15-16(9-11)24-7-6-23-15/h1-5,8-10H,6-7H2,(H,19,20)(H,21,22)
InChIKeyXVJDCAOKVUTRKY-UHFFFAOYSA-N
XLogP4.02
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 2356872
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55334288
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 2870199

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 59429737) is 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is XVJDCAOKVUTRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-17(22)12-2-1-3-13(8-12)19-18-20-14(10-25-18)11-4-5-15-16(9-11)24-7-6-23-15/h1-5,8-10H,6-7H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 354.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 59429737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).