[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate

C27H20FN3O8S3 — CID 127053234

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1
InChIInChI=1S/C27H20FN3O8S3/c28-17-5-7-18(8-6-17)29-27(34)30-19-9-12-22(39-24(32)2-1-13-37-31(35)36)21(14-19)26(33)38-20-10-3-16(4-11-20)23-15-25(40)42-41-23/h3-12,14-15H,1-2,13H2,(H2,29,30,34)
InChIKeyFRXDVDHWFLUAMW-UHFFFAOYSA-N
MW629.67 g/mol
LogP7.10
Rot. Bonds11

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 127053234) has the molecular formula C27H20FN3O8S3 and a molecular weight of 629.67 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID127053234
Molecular FormulaC27H20FN3O8S3
Molecular Weight629.67 g/mol
Exact Mass629.04
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1
InChIInChI=1S/C27H20FN3O8S3/c28-17-5-7-18(8-6-17)29-27(34)30-19-9-12-22(39-24(32)2-1-13-37-31(35)36)21(14-19)26(33)38-20-10-3-16(4-11-20)23-15-25(40)42-41-23/h3-12,14-15H,1-2,13H2,(H2,29,30,34)
InChIKeyFRXDVDHWFLUAMW-UHFFFAOYSA-N
XLogP7.10
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534398
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534601
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate (CID 127053234) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate is O=C(Nc1ccc(F)cc1)Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is FRXDVDHWFLUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O8S3/c28-17-5-7-18(8-6-17)29-27(34)30-19-9-12-22(39-24(32)2-1-13-37-31(35)36)21(14-19)26(33)38-20-10-3-16(4-11-20)23-15-25(40)42-41-23/h3-12,14-15H,1-2,13H2,(H2,29,30,34).
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 629.67 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 127053234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).