S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate

C22H17N3O3S — CID 22300609

IUPACS-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
SMILESCc1ccccc1C(=O)SNC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H17N3O3S/c1-14-7-2-3-10-17(14)21(26)29-25-22(27)23-16-9-6-8-15(13-16)20-24-18-11-4-5-12-19(18)28-20/h2-13H,1H3,(H2,23,25,27)
InChIKeyACZRYFRRKXVMLO-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.41
Rot. Bonds3

About S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate

S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate (PubChem CID 22300609) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
PubChem CID22300609
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameS-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
SMILESCc1ccccc1C(=O)SNC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H17N3O3S/c1-14-7-2-3-10-17(14)21(26)29-25-22(27)23-16-9-6-8-15(13-16)20-24-18-11-4-5-12-19(18)28-20/h2-13H,1H3,(H2,23,25,27)
InChIKeyACZRYFRRKXVMLO-UHFFFAOYSA-N
XLogP5.41
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate
CID 22300612
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
CID 7565162
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dimethylphenyl)acetamide
CID 7596926
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 135801898
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
CID 4911910
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 4906817
(2R)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-phenylbutanamide
CID 2203697
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2,5-dimethoxybenzamide
CID 16848752

Frequently Asked Questions

What is the IUPAC name of S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate?
The IUPAC name of S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate (CID 22300609) is S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate.
What is the SMILES notation for S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate?
The canonical SMILES for S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate is Cc1ccccc1C(=O)SNC(=O)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate?
The InChIKey is ACZRYFRRKXVMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-7-2-3-10-17(14)21(26)29-25-22(27)23-16-9-6-8-15(13-16)20-24-18-11-4-5-12-19(18)28-20/h2-13H,1H3,(H2,23,25,27).
What are the key properties of S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate?
S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate has a molecular weight of 403.46 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate is sourced from PubChem (CID 22300609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).