[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

C30H21N3O4S — CID 23888075

IUPAC[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2
InChIInChI=1S/C30H21N3O4S/c1-17(27(34)33-29-23(16-31)20-15-14-18-8-2-3-9-19(18)26(20)38-29)36-30(35)22-11-5-4-10-21(22)28-32-24-12-6-7-13-25(24)37-28/h2-13,17H,14-15H2,1H3,(H,33,34)
InChIKeyZBAGCVJUBPQTQI-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.38
Rot. Bonds5

About [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate

[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 23888075) has the molecular formula C30H21N3O4S and a molecular weight of 519.58 g/mol. Its IUPAC name is [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
PubChem CID23888075
Molecular FormulaC30H21N3O4S
Molecular Weight519.58 g/mol
Exact Mass519.13
IUPAC Name[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2
InChIInChI=1S/C30H21N3O4S/c1-17(27(34)33-29-23(16-31)20-15-14-18-8-2-3-9-19(18)26(20)38-29)36-30(35)22-11-5-4-10-21(22)28-32-24-12-6-7-13-25(24)37-28/h2-13,17H,14-15H2,1H3,(H,33,34)
InChIKeyZBAGCVJUBPQTQI-UHFFFAOYSA-N
XLogP6.38
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774275
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23803038
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23888074
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943968
methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23772405
[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860201
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943967

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate (CID 23888075) is [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is CC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2.
What is the InChIKey of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
The InChIKey is ZBAGCVJUBPQTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4S/c1-17(27(34)33-29-23(16-31)20-15-14-18-8-2-3-9-19(18)26(20)38-29)36-30(35)22-11-5-4-10-21(22)28-32-24-12-6-7-13-25(24)37-28/h2-13,17H,14-15H2,1H3,(H,33,34).
What are the key properties of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate?
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 519.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 23888075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).