5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione

C13H16N2O3S — CID 175538809

IUPAC5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione
SMILESCOc1ccc(NCC(O)Cc2c[nH]c(=S)o2)cc1
InChIInChI=1S/C13H16N2O3S/c1-17-11-4-2-9(3-5-11)14-7-10(16)6-12-8-15-13(19)18-12/h2-5,8,10,14,16H,6-7H2,1H3,(H,15,19)
InChIKeyNRTXVDLWYDXEDO-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.36
Rot. Bonds6

About 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione

5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione (PubChem CID 175538809) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione
PubChem CID175538809
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione
SMILESCOc1ccc(NCC(O)Cc2c[nH]c(=S)o2)cc1
InChIInChI=1S/C13H16N2O3S/c1-17-11-4-2-9(3-5-11)14-7-10(16)6-12-8-15-13(19)18-12/h2-5,8,10,14,16H,6-7H2,1H3,(H,15,19)
InChIKeyNRTXVDLWYDXEDO-UHFFFAOYSA-N
XLogP2.36
TPSA70.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione
CID 175538728
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-methoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60901883
4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione
CID 175538812
1-(4-chlorophenoxy)-3-(4-methoxyanilino)propan-2-ol
CID 23856239
1-cyclopentyl-3-(4-methoxyanilino)propan-2-ol
CID 103157166
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
5-[2-hydroxy-3-(3-phenoxyanilino)propyl]-3H-1,3-oxazol-2-one
CID 175538785
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-methoxyanilino)propan-2-ol
CID 981469
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
[(2R,3R)-2,3-dihydroxy-4-(4-methoxyanilino)butyl]carbamic acid
CID 166759575

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione (CID 175538809) is 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione is COc1ccc(NCC(O)Cc2c[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione?
The InChIKey is NRTXVDLWYDXEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-17-11-4-2-9(3-5-11)14-7-10(16)6-12-8-15-13(19)18-12/h2-5,8,10,14,16H,6-7H2,1H3,(H,15,19).
What are the key properties of 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione?
5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione has a molecular weight of 280.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 175538809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).