[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate

C17H18N4O6S — CID 167361448

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1cc(NC2CCOCC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C17H18N4O6S/c1-10(22)27-14-8-12(19-11-4-6-26-7-5-11)2-3-13(14)16(23)20-17-18-9-15(28-17)21(24)25/h2-3,8-9,11,19H,4-7H2,1H3,(H,18,20,23)
InChIKeyTYODXFGQAMBCPF-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.82
Rot. Bonds6

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate (PubChem CID 167361448) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate
PubChem CID167361448
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1cc(NC2CCOCC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C17H18N4O6S/c1-10(22)27-14-8-12(19-11-4-6-26-7-5-11)2-3-13(14)16(23)20-17-18-9-15(28-17)21(24)25/h2-3,8-9,11,19H,4-7H2,1H3,(H,18,20,23)
InChIKeyTYODXFGQAMBCPF-UHFFFAOYSA-N
XLogP2.82
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate (CID 167361448) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate is CC(=O)Oc1cc(NC2CCOCC2)ccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate?
The InChIKey is TYODXFGQAMBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-10(22)27-14-8-12(19-11-4-6-26-7-5-11)2-3-13(14)16(23)20-17-18-9-15(28-17)21(24)25/h2-3,8-9,11,19H,4-7H2,1H3,(H,18,20,23).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate has a molecular weight of 406.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]-5-(oxan-4-ylamino)phenyl] acetate is sourced from PubChem (CID 167361448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).