N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

C13H13N3O3S — CID 66158522

IUPACN-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OCC(N)=S)cc2)no1
InChIInChI=1S/C13H13N3O3S/c1-8-6-11(16-19-8)13(17)15-9-2-4-10(5-3-9)18-7-12(14)20/h2-6H,7H2,1H3,(H2,14,20)(H,15,17)
InChIKeyABCMRGQYYPMWFV-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.90
Rot. Bonds5

About N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 66158522) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID66158522
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OCC(N)=S)cc2)no1
InChIInChI=1S/C13H13N3O3S/c1-8-6-11(16-19-8)13(17)15-9-2-4-10(5-3-9)18-7-12(14)20/h2-6H,7H2,1H3,(H2,14,20)(H,15,17)
InChIKeyABCMRGQYYPMWFV-UHFFFAOYSA-N
XLogP1.90
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 2115172
5-methyl-N-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 3236095
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]pyrimidine-5-carboxamide
CID 102921815
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylthiophene-3-carboxamide
CID 79802455
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17349172
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methoxythiophene-2-carboxamide
CID 81121383
5-methyl-N-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 58725196
N-(3-amino-4-methylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66156908
3,6-dichloro-N-(4-ethoxyphenyl)pyridazine-4-carboxamide
CID 13456224
5-methyl-N-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 106910403
5-methyl-N-[4-[1-(methylamino)ethyl]phenyl]-1,2-oxazole-3-carboxamide
CID 66157732
N-(3-chloro-4-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 2470130

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 66158522) is N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(OCC(N)=S)cc2)no1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ABCMRGQYYPMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-6-11(16-19-8)13(17)15-9-2-4-10(5-3-9)18-7-12(14)20/h2-6H,7H2,1H3,(H2,14,20)(H,15,17).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66158522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).