N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide

C22H15NO5S — CID 21279228

IUPACN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
SMILESCC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H15NO5S/c1-11(29)23-12-2-5-16-15(8-12)21(26)28-22(16)17-6-3-13(24)9-19(17)27-20-10-14(25)4-7-18(20)22/h2-10,24-25H,1H3,(H,23,29)
InChIKeyDVTXHKXNSQRPCY-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.43
Rot. Bonds1

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide (PubChem CID 21279228) has the molecular formula C22H15NO5S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide.

Molecular Properties

Compound NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
PubChem CID21279228
Molecular FormulaC22H15NO5S
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
SMILESCC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H15NO5S/c1-11(29)23-12-2-5-16-15(8-12)21(26)28-22(16)17-6-3-13(24)9-19(17)27-20-10-14(25)4-7-18(20)22/h2-10,24-25H,1H3,(H,23,29)
InChIKeyDVTXHKXNSQRPCY-UHFFFAOYSA-N
XLogP4.43
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide
CID 143031759
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 23183484
N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
CID 126502563
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
CID 71316799
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463

Frequently Asked Questions

What is the IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?
The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide (CID 21279228) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide.
What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?
The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide is CC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?
The InChIKey is DVTXHKXNSQRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5S/c1-11(29)23-12-2-5-16-15(8-12)21(26)28-22(16)17-6-3-13(24)9-19(17)27-20-10-14(25)4-7-18(20)22/h2-10,24-25H,1H3,(H,23,29).
What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide?
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide has a molecular weight of 405.43 g/mol, XLogP of 4.43, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide is sourced from PubChem (CID 21279228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).