[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid

C16H13N4O3PS — CID 159358246

IUPAC[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
InChIInChI=1S/C16H13N4O3PS/c21-24(22,23)14-3-1-2-10(7-14)15-19-20-16(25-15)18-13-5-4-11-8-17-9-12(11)6-13/h1-7,9H,8H2,(H,18,20)(H2,21,22,23)
InChIKeyLIEUFUJZFPOUEO-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.68
Rot. Bonds4

About [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid

[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid (PubChem CID 159358246) has the molecular formula C16H13N4O3PS and a molecular weight of 372.35 g/mol. Its IUPAC name is [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid
PubChem CID159358246
Molecular FormulaC16H13N4O3PS
Molecular Weight372.35 g/mol
Exact Mass372.04
IUPAC Name[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
InChIInChI=1S/C16H13N4O3PS/c21-24(22,23)14-3-1-2-10(7-14)15-19-20-16(25-15)18-13-5-4-11-8-17-9-12(11)6-13/h1-7,9H,8H2,(H,18,20)(H2,21,22,23)
InChIKeyLIEUFUJZFPOUEO-UHFFFAOYSA-N
XLogP2.68
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone
CID 158781929
N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 148605297
tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate
CID 157106986
3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 122507570
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-4-(methylaminomethyl)benzamide
CID 122522830
5-phenyl-N-pyridin-4-yl-1,3,4-thiadiazol-2-amine
CID 5147983
[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 91012923
4-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenol
CID 164969444
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 122507386
4-[[5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]benzene-1,2-diol
CID 142235706
N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 160679932
5-(3,4-difluorophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 23878745

Frequently Asked Questions

What is the IUPAC name of [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid?
The IUPAC name of [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid (CID 159358246) is [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid.
What is the SMILES notation for [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid?
The canonical SMILES for [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid is O=P(O)(O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.
What is the InChIKey of [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid?
The InChIKey is LIEUFUJZFPOUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4O3PS/c21-24(22,23)14-3-1-2-10(7-14)15-19-20-16(25-15)18-13-5-4-11-8-17-9-12(11)6-13/h1-7,9H,8H2,(H,18,20)(H2,21,22,23).
What are the key properties of [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid?
[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid has a molecular weight of 372.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 159358246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).