S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate

C23H19N3O3S — CID 22300612

IUPACS-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=O)NSC(=O)c1ccccc1C
InChIInChI=1S/C23H19N3O3S/c1-14-7-3-4-8-17(14)22(27)30-26-23(28)25-19-13-16(12-11-15(19)2)21-24-18-9-5-6-10-20(18)29-21/h3-13H,1-2H3,(H2,25,26,28)
InChIKeyTXMDSNKTIXGPPJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.72
Rot. Bonds3

About S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate

S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate (PubChem CID 22300612) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate
PubChem CID22300612
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameS-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=O)NSC(=O)c1ccccc1C
InChIInChI=1S/C23H19N3O3S/c1-14-7-3-4-8-17(14)22(27)30-26-23(28)25-19-13-16(12-11-15(19)2)21-24-18-9-5-6-10-20(18)29-21/h3-13H,1-2H3,(H2,25,26,28)
InChIKeyTXMDSNKTIXGPPJ-UHFFFAOYSA-N
XLogP5.72
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.72
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-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
CID 22300609
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2-dimethylpropanamide
CID 23102429
S-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino] thiophene-2-carbothioate
CID 22301256
2-methyl-N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23850230
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1372017
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenoxypropanamide
CID 2900094
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methyl-2-phenoxypropanamide
CID 30307943
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1109001
2-chloro-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 3512132
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 135801898
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 1366787

Frequently Asked Questions

What is the IUPAC name of S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate?
The IUPAC name of S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate (CID 22300612) is S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate.
What is the SMILES notation for S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate?
The canonical SMILES for S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)NSC(=O)c1ccccc1C.
What is the InChIKey of S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate?
The InChIKey is TXMDSNKTIXGPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-7-3-4-8-17(14)22(27)30-26-23(28)25-19-13-16(12-11-15(19)2)21-24-18-9-5-6-10-20(18)29-21/h3-13H,1-2H3,(H2,25,26,28).
What are the key properties of S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate?
S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate has a molecular weight of 417.49 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamoylamino] 2-methylbenzenecarbothioate is sourced from PubChem (CID 22300612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).