[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C16H18N4O5S — CID 166873464

IUPAC[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCCC(=O)Nc1ccc(OC(C)=O)c(C(=O)NC2=NCC(N=O)S2)c1
InChIInChI=1S/C16H18N4O5S/c1-3-4-13(22)18-10-5-6-12(25-9(2)21)11(7-10)15(23)19-16-17-8-14(20-24)26-16/h5-7,14H,3-4,8H2,1-2H3,(H,18,22)(H,17,19,23)
InChIKeyVUINAEWVPPPHMA-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.28
Rot. Bonds6

About [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 166873464) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID166873464
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCCCC(=O)Nc1ccc(OC(C)=O)c(C(=O)NC2=NCC(N=O)S2)c1
InChIInChI=1S/C16H18N4O5S/c1-3-4-13(22)18-10-5-6-12(25-9(2)21)11(7-10)15(23)19-16-17-8-14(20-24)26-16/h5-7,14H,3-4,8H2,1-2H3,(H,18,22)(H,17,19,23)
InChIKeyVUINAEWVPPPHMA-UHFFFAOYSA-N
XLogP2.28
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 89347823
acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
CID 10386671
N-(3-acetyl-4-methylphenyl)butanamide;ethane
CID 153353610
N-[3-acetyl-4-[2-(cycloheptylamino)-2-oxoethoxy]phenyl]butanamide
CID 31471779
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
5-bromo-N-[3-(butanoylamino)phenyl]-2-propan-2-yloxybenzamide
CID 17187649
N-[3-acetyl-4-(2-ethoxyethoxy)phenyl]butanamide
CID 75438927
N-[3-acetyl-4-[(4-bromophenyl)methoxy]phenyl]butanamide
CID 16545454
N-[3-(butanoylamino)phenyl]cyclopentanecarboxamide
CID 47309445
N-[3-acetyl-4-[2-(4-bromophenoxy)ethoxy]phenyl]butanamide
CID 31471787
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415

Frequently Asked Questions

What is the IUPAC name of [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 166873464) is [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CCCC(=O)Nc1ccc(OC(C)=O)c(C(=O)NC2=NCC(N=O)S2)c1.
What is the InChIKey of [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is VUINAEWVPPPHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-4-13(22)18-10-5-6-12(25-9(2)21)11(7-10)15(23)19-16-17-8-14(20-24)26-16/h5-7,14H,3-4,8H2,1-2H3,(H,18,22)(H,17,19,23).
What are the key properties of [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 378.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 166873464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).