S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate

C21H17N3O3S2 — CID 22301256

IUPACS-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate
SMILESCc1ccc2oc(-c3ccc(C)c(NC(=O)NSC(=O)c4cccs4)c3)nc2c1
InChIInChI=1S/C21H17N3O3S2/c1-12-5-8-17-16(10-12)22-19(27-17)14-7-6-13(2)15(11-14)23-21(26)24-29-20(25)18-4-3-9-28-18/h3-11H,1-2H3,(H2,23,24,26)
InChIKeyIQYZNTNFUYANEL-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.78
Rot. Bonds3

About S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate

S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate (PubChem CID 22301256) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate.

Molecular Properties

Compound NameS-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate
PubChem CID22301256
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC NameS-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate
SMILESCc1ccc2oc(-c3ccc(C)c(NC(=O)NSC(=O)c4cccs4)c3)nc2c1
InChIInChI=1S/C21H17N3O3S2/c1-12-5-8-17-16(10-12)22-19(27-17)14-7-6-13(2)15(11-14)23-21(26)24-29-20(25)18-4-3-9-28-18/h3-11H,1-2H3,(H2,23,24,26)
InChIKeyIQYZNTNFUYANEL-UHFFFAOYSA-N
XLogP5.78
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-methyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 881581
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 2263420
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide;hydrate
CID 21211864
N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 803977
(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6241853
5-(4-bromophenyl)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17116974
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23961409
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
N-[(2,5-dimethylphenyl)carbamoyl]thiophene-2-carboxamide
CID 110866335
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 15987508

Frequently Asked Questions

What is the IUPAC name of S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate?
The IUPAC name of S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate (CID 22301256) is S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate.
What is the SMILES notation for S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate?
The canonical SMILES for S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate is Cc1ccc2oc(-c3ccc(C)c(NC(=O)NSC(=O)c4cccs4)c3)nc2c1.
What is the InChIKey of S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate?
The InChIKey is IQYZNTNFUYANEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-12-5-8-17-16(10-12)22-19(27-17)14-7-6-13(2)15(11-14)23-21(26)24-29-20(25)18-4-3-9-28-18/h3-11H,1-2H3,(H2,23,24,26).
What are the key properties of S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate?
S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate has a molecular weight of 423.52 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate is sourced from PubChem (CID 22301256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).