[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid

C18H19N2O7PS — CID 58528876

IUPAC[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
SMILESCC(C)Oc1cc(OCc2ccc(P(=O)(O)O)o2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C18H19N2O7PS/c1-11(2)26-15-8-12(17(21)20-18-19-5-6-29-18)7-14(9-15)25-10-13-3-4-16(27-13)28(22,23)24/h3-9,11H,10H2,1-2H3,(H,19,20,21)(H2,22,23,24)
InChIKeyJEKZFVSLUPWUGU-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.16
Rot. Bonds8

About [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid

[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid (PubChem CID 58528876) has the molecular formula C18H19N2O7PS and a molecular weight of 438.40 g/mol. Its IUPAC name is [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
PubChem CID58528876
Molecular FormulaC18H19N2O7PS
Molecular Weight438.40 g/mol
Exact Mass438.07
IUPAC Name[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
SMILESCC(C)Oc1cc(OCc2ccc(P(=O)(O)O)o2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C18H19N2O7PS/c1-11(2)26-15-8-12(17(21)20-18-19-5-6-29-18)7-14(9-15)25-10-13-3-4-16(27-13)28(22,23)24/h3-9,11H,10H2,1-2H3,(H,19,20,21)(H2,22,23,24)
InChIKeyJEKZFVSLUPWUGU-UHFFFAOYSA-N
XLogP3.16
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
CID 58528871
[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
CID 58529028
4-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 762358
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
propan-2-yl (2S)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]propanoate
CID 58528848
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
[4-[[3-propan-2-yloxy-5-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]methyl]phenyl]phosphonic acid
CID 126755018
3-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11190565
3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 59736078
3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 58528874
3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-5-hydroxy-N-(1,3-thiazol-2-yl)benzamide
CID 59127134

Frequently Asked Questions

What is the IUPAC name of [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid (CID 58528876) is [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid is CC(C)Oc1cc(OCc2ccc(P(=O)(O)O)o2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid?
The InChIKey is JEKZFVSLUPWUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O7PS/c1-11(2)26-15-8-12(17(21)20-18-19-5-6-29-18)7-14(9-15)25-10-13-3-4-16(27-13)28(22,23)24/h3-9,11H,10H2,1-2H3,(H,19,20,21)(H2,22,23,24).
What are the key properties of [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid?
[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid has a molecular weight of 438.40 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 58528876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).