4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde

C11H8N2O4S — CID 165455698

IUPAC4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde
SMILESCOc1nscc1-c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O4S/c1-17-11-9(6-18-12-11)8-3-2-7(5-14)4-10(8)13(15)16/h2-6H,1H3
InChIKeyJOSBKFWCWKLPEB-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.54
Rot. Bonds4

About 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde

4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde (PubChem CID 165455698) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde
PubChem CID165455698
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde
SMILESCOc1nscc1-c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O4S/c1-17-11-9(6-18-12-11)8-3-2-7(5-14)4-10(8)13(15)16/h2-6H,1H3
InChIKeyJOSBKFWCWKLPEB-UHFFFAOYSA-N
XLogP2.54
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde (CID 165455698) is 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde is COc1nscc1-c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde?
The InChIKey is JOSBKFWCWKLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c1-17-11-9(6-18-12-11)8-3-2-7(5-14)4-10(8)13(15)16/h2-6H,1H3.
What are the key properties of 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde?
4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde has a molecular weight of 264.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-1,2-thiazol-4-yl)-3-nitrobenzaldehyde is sourced from PubChem (CID 165455698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).