2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid

C28H28N2O5S — CID 170197130

IUPAC2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)NCOCCC(C)C)cc1C(=O)O
InChIInChI=1S/C28H28N2O5S/c1-16(2)10-11-34-15-29-28(36)30-18-5-8-20(23(13-18)27(32)33)26-21-7-4-17(3)12-24(21)35-25-14-19(31)6-9-22(25)26/h4-9,12-14,16,31H,3,10-11,15H2,1-2H3,(H,32,33)(H2,29,30,36)
InChIKeyZGEUXSFRHCHYSW-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.16
Rot. Bonds8

About 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid

2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid (PubChem CID 170197130) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
PubChem CID170197130
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)NCOCCC(C)C)cc1C(=O)O
InChIInChI=1S/C28H28N2O5S/c1-16(2)10-11-34-15-29-28(36)30-18-5-8-20(23(13-18)27(32)33)26-21-7-4-17(3)12-24(21)35-25-14-19(31)6-9-22(25)26/h4-9,12-14,16,31H,3,10-11,15H2,1-2H3,(H,32,33)(H2,29,30,36)
InChIKeyZGEUXSFRHCHYSW-UHFFFAOYSA-N
XLogP4.16
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4S)-5-carbamoyloxy-4-[[2-[[3-carboxy-4-(3-hydroxy-6-methylidenexanthen-9-yl)phenyl]carbamothioylamino]acetyl]amino]pentyl]azanium
CID 58787865
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
2-(3-hydroxy-6-methylidenexanthen-9-yl)-4-methylbenzoic acid
CID 164982909
5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
CID 158355258
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
CID 163297019
2-[3-[3-[[4-[carboxymethyl(methyl)amino]-3-[2-[2-(dimethylamino)phenoxy]ethoxy]phenyl]carbamoyl]azetidin-1-yl]-6-methylidenexanthen-9-yl]benzoic acid
CID 166026328
2-(6-hydroxy-3-oxo-4,4a-dihydroxanthen-9-yl)-5-(4-oxobutylcarbamothioylamino)benzoic acid
CID 59993934
methyl 2-[4-hydroxy-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-5-(3-methylbutanoylamino)benzoate
CID 20631636
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
CID 122413982
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid (CID 170197130) is 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid is C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(NC(=S)NCOCCC(C)C)cc1C(=O)O.
What is the InChIKey of 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid?
The InChIKey is ZGEUXSFRHCHYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-16(2)10-11-34-15-29-28(36)30-18-5-8-20(23(13-18)27(32)33)26-21-7-4-17(3)12-24(21)35-25-14-19(31)6-9-22(25)26/h4-9,12-14,16,31H,3,10-11,15H2,1-2H3,(H,32,33)(H2,29,30,36).
What are the key properties of 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid?
2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid has a molecular weight of 504.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 170197130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).