2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol

C16H11ClN2O3S — CID 84564796

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H11ClN2O3S/c17-9-1-3-13(20)11(5-9)12-7-23-16(19-12)18-10-2-4-14-15(6-10)22-8-21-14/h1-7,20H,8H2,(H,18,19)
InChIKeyNRUSOXRVFPABET-UHFFFAOYSA-N
MW346.80 g/mol
LogP4.64
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol

2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol (PubChem CID 84564796) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
PubChem CID84564796
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H11ClN2O3S/c17-9-1-3-13(20)11(5-9)12-7-23-16(19-12)18-10-2-4-14-15(6-10)22-8-21-14/h1-7,20H,8H2,(H,18,19)
InChIKeyNRUSOXRVFPABET-UHFFFAOYSA-N
XLogP4.64
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
CID 84564736
1-[4-[[4-(5-chloro-2-hydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564308
N-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 70696152
2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
N-(1,3-benzodioxol-5-yl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 44602760
2-[2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]-4-methoxyphenol
CID 71568843
2-[4-(1,3-benzodioxol-5-yl)-6-(ethylamino)-2-pyridinyl]-4-chlorophenol
CID 137307190
N-(1,3-benzodioxol-5-yl)-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58911009
2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032
2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
CID 84555005
N-(1,3-benzodioxol-5-yl)-4-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine;hydrobromide
CID 122509783
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110492864

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol (CID 84564796) is 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol is Oc1ccc(Cl)cc1-c1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol?
The InChIKey is NRUSOXRVFPABET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-9-1-3-13(20)11(5-9)12-7-23-16(19-12)18-10-2-4-14-15(6-10)22-8-21-14/h1-7,20H,8H2,(H,18,19).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol?
2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol has a molecular weight of 346.80 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol is sourced from PubChem (CID 84564796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).