N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide

C20H15N3O2S2 — CID 143805962

IUPACN-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide
SMILESNSc1ccccc1SNC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H15N3O2S2/c21-26-17-7-3-4-8-18(17)27-23-19(24)13-9-11-14(12-10-13)20-22-15-5-1-2-6-16(15)25-20/h1-12H,21H2,(H,23,24)
InChIKeyCBUCPLLLFQOYCN-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.90
Rot. Bonds5

About N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide

N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide (PubChem CID 143805962) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide
PubChem CID143805962
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC NameN-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide
SMILESNSc1ccccc1SNC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H15N3O2S2/c21-26-17-7-3-4-8-18(17)27-23-19(24)13-9-11-14(12-10-13)20-22-15-5-1-2-6-16(15)25-20/h1-12H,21H2,(H,23,24)
InChIKeyCBUCPLLLFQOYCN-UHFFFAOYSA-N
XLogP4.90
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide
CID 171987601
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
3-(1,3-benzoxazol-2-yl)benzamide
CID 21105138
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363687
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16580992
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 60531381

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide (CID 143805962) is N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide is NSc1ccccc1SNC(=O)c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide?
The InChIKey is CBUCPLLLFQOYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c21-26-17-7-3-4-8-18(17)27-23-19(24)13-9-11-14(12-10-13)20-22-15-5-1-2-6-16(15)25-20/h1-12H,21H2,(H,23,24).
What are the key properties of N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide?
N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide has a molecular weight of 393.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanylphenyl)sulfanyl-4-(1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 143805962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).