4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol

C18H18N2O4S — CID 163739829

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol
SMILESCC1(O)C=CC(c2csc(Nc3ccc4c(c3)OCCO4)n2)=C(O)C1
InChIInChI=1S/C18H18N2O4S/c1-18(22)5-4-12(14(21)9-18)13-10-25-17(20-13)19-11-2-3-15-16(8-11)24-7-6-23-15/h2-5,8,10,21-22H,6-7,9H2,1H3,(H,19,20)
InChIKeyLGULCCJNDJOYMH-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.64
Rot. Bonds3

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol (PubChem CID 163739829) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol
PubChem CID163739829
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol
SMILESCC1(O)C=CC(c2csc(Nc3ccc4c(c3)OCCO4)n2)=C(O)C1
InChIInChI=1S/C18H18N2O4S/c1-18(22)5-4-12(14(21)9-18)13-10-25-17(20-13)19-11-2-3-15-16(8-11)24-7-6-23-15/h2-5,8,10,21-22H,6-7,9H2,1H3,(H,19,20)
InChIKeyLGULCCJNDJOYMH-UHFFFAOYSA-N
XLogP3.64
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol with MolForge

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Related Compounds

4-[4-(diethylamino)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 58910493
2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
CID 84564796
3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 59429737
N-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 70696152
N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
CID 84564736
N-(1,3-benzodioxol-5-yl)-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58911009
N-tert-butyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 9421307
N-(1,3-benzodioxol-5-yl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 44602760
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133425112
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-(1,3-benzodioxol-5-yl)-4-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine;hydrobromide
CID 122509783
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916368

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol (CID 163739829) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol is CC1(O)C=CC(c2csc(Nc3ccc4c(c3)OCCO4)n2)=C(O)C1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol?
The InChIKey is LGULCCJNDJOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(22)5-4-12(14(21)9-18)13-10-25-17(20-13)19-11-2-3-15-16(8-11)24-7-6-23-15/h2-5,8,10,21-22H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol has a molecular weight of 358.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-thiazol-4-yl]-1-methylcyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 163739829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).