N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide

C24H19NO8S2 — CID 91562912

IUPACN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide
SMILESO=C(CCCS(=O)(O)=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H19NO8S2/c26-14-4-7-18-20(11-14)32-21-12-15(27)5-8-19(21)24(18)17-6-3-13(10-16(17)23(29)33-24)25-22(28)2-1-9-35(30,31)34/h3-8,10-12,26-27H,1-2,9H2,(H,25,28)(H,30,31,34)
InChIKeySDRKMHJZBVOJFG-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.60
Rot. Bonds5

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide (PubChem CID 91562912) has the molecular formula C24H19NO8S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide.

Molecular Properties

Compound NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide
PubChem CID91562912
Molecular FormulaC24H19NO8S2
Molecular Weight513.55 g/mol
Exact Mass513.06
IUPAC NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide
SMILESO=C(CCCS(=O)(O)=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H19NO8S2/c26-14-4-7-18-20(11-14)32-21-12-15(27)5-8-19(21)24(18)17-6-3-13(10-16(17)23(29)33-24)25-22(28)2-1-9-35(30,31)34/h3-8,10-12,26-27H,1-2,9H2,(H,25,28)(H,30,31,34)
InChIKeySDRKMHJZBVOJFG-UHFFFAOYSA-N
XLogP3.60
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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fl-SAHA
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Frequently Asked Questions

What is the IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide?
The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide (CID 91562912) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide.
What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide?
The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide is O=C(CCCS(=O)(O)=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)-4-hydroxysulfonothioylbutanamide?
The InChIKey is SDRKMHJZBVOJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO8S2/c26-14-4-7-18-20(11-14)32-21-12-15(27)5-8-19(21)24(18)17-6-3-13(10-16(17)23(29)33-24)25-22(28)2-1-9-35(30,31)34/h3-8,10-12,26-27H,1-2,9H2,(H,25,28)(H,30,31,34).
What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide?
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-hydroxysulfonothioylbutanamide has a molecular weight of 513.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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)-4-hydroxysulfonothioylbutanamide is sourced from PubChem (CID 91562912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).