butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate

C13H13ClFN3O3S — CID 139689571

IUPACbutyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O3S/c1-2-3-4-21-12(19)7-22-11-5-8(13(20)17-18-16)10(15)6-9(11)14/h5-6H,2-4,7H2,1H3
InChIKeyPZUQKLJRAZVFAC-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.36
Rot. Bonds7

About butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate

butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate (PubChem CID 139689571) has the molecular formula C13H13ClFN3O3S and a molecular weight of 345.78 g/mol. Its IUPAC name is butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
PubChem CID139689571
Molecular FormulaC13H13ClFN3O3S
Molecular Weight345.78 g/mol
Exact Mass345.04
IUPAC Namebutyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O3S/c1-2-3-4-21-12(19)7-22-11-5-8(13(20)17-18-16)10(15)6-9(11)14/h5-6H,2-4,7H2,1H3
InChIKeyPZUQKLJRAZVFAC-UHFFFAOYSA-N
XLogP4.36
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate 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

butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 22073128
ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689416
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
CID 14622846
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
butyl 2-(2-amino-5-bromophenyl)sulfanylacetate
CID 79533584

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate?
The IUPAC name of butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate (CID 139689571) is butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate is CCCCOC(=O)CSc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl.
What is the InChIKey of butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate?
The InChIKey is PZUQKLJRAZVFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3S/c1-2-3-4-21-12(19)7-22-11-5-8(13(20)17-18-16)10(15)6-9(11)14/h5-6H,2-4,7H2,1H3.
What are the key properties of butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate?
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate has a molecular weight of 345.78 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 139689571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).