3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one

C18H11N3O4S — CID 1111920

IUPAC3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(Nc2ccccc2)n1
InChIInChI=1S/C18H11N3O4S/c22-17-14(9-11-8-13(21(23)24)6-7-16(11)25-17)15-10-26-18(20-15)19-12-4-2-1-3-5-12/h1-10H,(H,19,20)
InChIKeyRHEDGOOZFWLFQK-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.57
Rot. Bonds4

About 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one

3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one (PubChem CID 1111920) has the molecular formula C18H11N3O4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
PubChem CID1111920
Molecular FormulaC18H11N3O4S
Molecular Weight365.37 g/mol
Exact Mass365.05
IUPAC Name3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(Nc2ccccc2)n1
InChIInChI=1S/C18H11N3O4S/c22-17-14(9-11-8-13(21(23)24)6-7-16(11)25-17)15-10-26-18(20-15)19-12-4-2-1-3-5-12/h1-10H,(H,19,20)
InChIKeyRHEDGOOZFWLFQK-UHFFFAOYSA-N
XLogP4.57
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
The IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one (CID 1111920) is 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one is O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(Nc2ccccc2)n1.
What is the InChIKey of 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
The InChIKey is RHEDGOOZFWLFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4S/c22-17-14(9-11-8-13(21(23)24)6-7-16(11)25-17)15-10-26-18(20-15)19-12-4-2-1-3-5-12/h1-10H,(H,19,20).
What are the key properties of 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one?
3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one has a molecular weight of 365.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-1,3-thiazol-4-yl)-6-nitrochromen-2-one is sourced from PubChem (CID 1111920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).