ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate

C27H29NO4S — CID 169106331

IUPACethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate
SMILESCC.Cc1cc(NC(=S)C(C)C)ccc1C1(OC=O)c2ccccc2Oc2cc(O)ccc21
InChIInChI=1S/C25H23NO4S.C2H6/c1-15(2)24(31)26-17-8-10-19(16(3)12-17)25(29-14-27)20-6-4-5-7-22(20)30-23-13-18(28)9-11-21(23)25;1-2/h4-15,28H,1-3H3,(H,26,31);1-2H3
InChIKeyFFOLRFACHOTABD-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.69
Rot. Bonds5

About ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate

ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate (PubChem CID 169106331) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate.

Molecular Properties

Compound Nameethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate
PubChem CID169106331
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Nameethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate
SMILESCC.Cc1cc(NC(=S)C(C)C)ccc1C1(OC=O)c2ccccc2Oc2cc(O)ccc21
InChIInChI=1S/C25H23NO4S.C2H6/c1-15(2)24(31)26-17-8-10-19(16(3)12-17)25(29-14-27)20-6-4-5-7-22(20)30-23-13-18(28)9-11-21(23)25;1-2/h4-15,28H,1-3H3,(H,26,31);1-2H3
InChIKeyFFOLRFACHOTABD-UHFFFAOYSA-N
XLogP6.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[9-[4-[2-[[(Z)-3-amino-4-[amino(propyl)amino]but-3-enoxy]carbonylamino]ethylamino]-2-methylphenyl]-3,6-dihydroxyxanthen-9-yl] formate
CID 137487504
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
CID 177324263
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide
CID 143031749
[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
CID 71316799
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
CID 163297019
3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
spiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
CID 21240933

Frequently Asked Questions

What is the IUPAC name of ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate?
The IUPAC name of ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate (CID 169106331) is ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate.
What is the SMILES notation for ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate?
The canonical SMILES for ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate is CC.Cc1cc(NC(=S)C(C)C)ccc1C1(OC=O)c2ccccc2Oc2cc(O)ccc21.
What is the InChIKey of ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate?
The InChIKey is FFOLRFACHOTABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S.C2H6/c1-15(2)24(31)26-17-8-10-19(16(3)12-17)25(29-14-27)20-6-4-5-7-22(20)30-23-13-18(28)9-11-21(23)25;1-2/h4-15,28H,1-3H3,(H,26,31);1-2H3.
What are the key properties of ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate?
ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate has a molecular weight of 463.60 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-hydroxy-9-[2-methyl-4-(2-methylpropanethioylamino)phenyl]xanthen-9-yl] formate is sourced from PubChem (CID 169106331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).