[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate

C11H9N5O4S — CID 2743684

IUPAC[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate
SMILESNC(=NOC(=O)Nc1ccccc1)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9N5O4S/c12-9(10-13-6-8(21-10)16(18)19)15-20-11(17)14-7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,14,17)
InChIKeyXVAQIIOXHSXZBX-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.92
Rot. Bonds4

About [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate

[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate (PubChem CID 2743684) has the molecular formula C11H9N5O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate
PubChem CID2743684
Molecular FormulaC11H9N5O4S
Molecular Weight307.29 g/mol
Exact Mass307.04
IUPAC Name[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate
SMILESNC(=NOC(=O)Nc1ccccc1)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9N5O4S/c12-9(10-13-6-8(21-10)16(18)19)15-20-11(17)14-7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,14,17)
InChIKeyXVAQIIOXHSXZBX-UHFFFAOYSA-N
XLogP1.92
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate?
The IUPAC name of [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate (CID 2743684) is [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate?
The canonical SMILES for [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate is NC(=NOC(=O)Nc1ccccc1)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate?
The InChIKey is XVAQIIOXHSXZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4S/c12-9(10-13-6-8(21-10)16(18)19)15-20-11(17)14-7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,14,17).
What are the key properties of [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate?
[[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate has a molecular weight of 307.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 2743684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).