4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one

C18H11N3O5S — CID 54751655

IUPAC4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H11N3O5S/c22-16-12-6-1-2-7-14(12)26-17(23)15(16)13-9-27-18(20-13)19-10-4-3-5-11(8-10)21(24)25/h1-9,22H,(H,19,20)
InChIKeyXZAVSRMRDSNEFT-UHFFFAOYSA-N
MW381.37 g/mol
LogP4.27
Rot. Bonds4

About 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one

4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 54751655) has the molecular formula C18H11N3O5S and a molecular weight of 381.37 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID54751655
Molecular FormulaC18H11N3O5S
Molecular Weight381.37 g/mol
Exact Mass381.04
IUPAC Name4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H11N3O5S/c22-16-12-6-1-2-7-14(12)26-17(23)15(16)13-9-27-18(20-13)19-10-4-3-5-11(8-10)21(24)25/h1-9,22H,(H,19,20)
InChIKeyXZAVSRMRDSNEFT-UHFFFAOYSA-N
XLogP4.27
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one (CID 54751655) is 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is XZAVSRMRDSNEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5S/c22-16-12-6-1-2-7-14(12)26-17(23)15(16)13-9-27-18(20-13)19-10-4-3-5-11(8-10)21(24)25/h1-9,22H,(H,19,20).
What are the key properties of 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one?
4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 381.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(3-nitroanilino)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 54751655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).