N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide

C17H13ClN4O3S — CID 3904553

IUPACN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccccc3Cl)oc2c1
InChIInChI=1S/C17H13ClN4O3S/c1-9(23)19-10-6-7-13-14(8-10)25-16(20-13)22-17(26)21-15(24)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,23)(H2,20,21,22,24,26)
InChIKeyGWIHABIKVFTEKN-UHFFFAOYSA-N
MW388.84 g/mol
LogP3.57
Rot. Bonds3

About N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide (PubChem CID 3904553) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
PubChem CID3904553
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
SMILESCC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccccc3Cl)oc2c1
InChIInChI=1S/C17H13ClN4O3S/c1-9(23)19-10-6-7-13-14(8-10)25-16(20-13)22-17(26)21-15(24)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,23)(H2,20,21,22,24,26)
InChIKeyGWIHABIKVFTEKN-UHFFFAOYSA-N
XLogP3.57
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 3983187
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
CID 4022295
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3897977
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
CID 3581247
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-(6-acetamido-1,3-benzoxazol-2-yl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 39380610
N-(6-acetamido-1,3-benzoxazol-2-yl)thiophene-2-carboxamide
CID 953622
N-[6-(methylamino)-1,3-benzoxazol-2-yl]acetamide
CID 143984517
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide (CID 3904553) is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide is CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccccc3Cl)oc2c1.
What is the InChIKey of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide?
The InChIKey is GWIHABIKVFTEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c1-9(23)19-10-6-7-13-14(8-10)25-16(20-13)22-17(26)21-15(24)11-4-2-3-5-12(11)18/h2-8H,1H3,(H,19,23)(H2,20,21,22,24,26).
What are the key properties of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide?
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide has a molecular weight of 388.84 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 3904553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).