N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide

C18H16BrN3O3S — CID 156860005

IUPACN-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESO=C(Nc1ccc(CCO)c(SNc2ccc(Br)cc2)c1)c1ncco1
InChIInChI=1S/C18H16BrN3O3S/c19-13-2-5-14(6-3-13)22-26-16-11-15(4-1-12(16)7-9-23)21-17(24)18-20-8-10-25-18/h1-6,8,10-11,22-23H,7,9H2,(H,21,24)
InChIKeyFUZPGMPIWBFTHW-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.34
Rot. Bonds7

About N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide

N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 156860005) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID156860005
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC NameN-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide
SMILESO=C(Nc1ccc(CCO)c(SNc2ccc(Br)cc2)c1)c1ncco1
InChIInChI=1S/C18H16BrN3O3S/c19-13-2-5-14(6-3-13)22-26-16-11-15(4-1-12(16)7-9-23)21-17(24)18-20-8-10-25-18/h1-6,8,10-11,22-23H,7,9H2,(H,21,24)
InChIKeyFUZPGMPIWBFTHW-UHFFFAOYSA-N
XLogP4.34
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide (CID 156860005) is N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide is O=C(Nc1ccc(CCO)c(SNc2ccc(Br)cc2)c1)c1ncco1.
What is the InChIKey of N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is FUZPGMPIWBFTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-13-2-5-14(6-3-13)22-26-16-11-15(4-1-12(16)7-9-23)21-17(24)18-20-8-10-25-18/h1-6,8,10-11,22-23H,7,9H2,(H,21,24).
What are the key properties of N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide?
N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 434.32 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)sulfanyl-4-(2-hydroxyethyl)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 156860005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).