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

C16H12N2O4S — CID 42626479

IUPAC4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESOc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c(O)c1
InChIInChI=1S/C16H12N2O4S/c19-10-2-3-11(13(20)6-10)12-7-23-16(18-12)17-9-1-4-14-15(5-9)22-8-21-14/h1-7,19-20H,8H2,(H,17,18)
InChIKeyUUPNXRQGWXFBRW-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.69
Rot. Bonds3

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

4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 42626479) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID42626479
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESOc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c(O)c1
InChIInChI=1S/C16H12N2O4S/c19-10-2-3-11(13(20)6-10)12-7-23-16(18-12)17-9-1-4-14-15(5-9)22-8-21-14/h1-7,19-20H,8H2,(H,17,18)
InChIKeyUUPNXRQGWXFBRW-UHFFFAOYSA-N
XLogP3.69
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol (CID 42626479) is 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol is Oc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c(O)c1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is UUPNXRQGWXFBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-10-2-3-11(13(20)6-10)12-7-23-16(18-12)17-9-1-4-14-15(5-9)22-8-21-14/h1-7,19-20H,8H2,(H,17,18).
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol?
4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 328.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 42626479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).