[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate

C18H20N4O6S — CID 167361453

IUPAC[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
SMILESCCCC(=O)Nc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1OC(=O)CCC
InChIInChI=1S/C18H20N4O6S/c1-3-6-13(23)20-12-9-5-8-11(16(12)28-15(24)7-4-2)17(25)21-18-19-10-14(29-18)22(26)27/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,23)(H,19,21,25)
InChIKeyXQFPCVMJSGTFSK-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.75
Rot. Bonds9

About [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate

[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate (PubChem CID 167361453) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
PubChem CID167361453
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
SMILESCCCC(=O)Nc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1OC(=O)CCC
InChIInChI=1S/C18H20N4O6S/c1-3-6-13(23)20-12-9-5-8-11(16(12)28-15(24)7-4-2)17(25)21-18-19-10-14(29-18)22(26)27/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,23)(H,19,21,25)
InChIKeyXQFPCVMJSGTFSK-UHFFFAOYSA-N
XLogP3.75
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate
CID 166873078
2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175453921
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
tributylstannyl 4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutanoate
CID 139239847
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 135262790
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361920
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] morpholine-4-carboxylate
CID 87056849
[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
CID 175919799

Frequently Asked Questions

What is the IUPAC name of [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate?
The IUPAC name of [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate (CID 167361453) is [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate.
What is the SMILES notation for [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate?
The canonical SMILES for [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate is CCCC(=O)Nc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1OC(=O)CCC.
What is the InChIKey of [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate?
The InChIKey is XQFPCVMJSGTFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-3-6-13(23)20-12-9-5-8-11(16(12)28-15(24)7-4-2)17(25)21-18-19-10-14(29-18)22(26)27/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,23)(H,19,21,25).
What are the key properties of [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate?
[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate has a molecular weight of 420.45 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate is sourced from PubChem (CID 167361453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).