3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one

C20H16N4O4S — CID 118688967

IUPAC3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one
SMILESCN(C)c1ccc(Nc2nc(-c3cc4cccc([N+](=O)[O-])c4oc3=O)cs2)cc1
InChIInChI=1S/C20H16N4O4S/c1-23(2)14-8-6-13(7-9-14)21-20-22-16(11-29-20)15-10-12-4-3-5-17(24(26)27)18(12)28-19(15)25/h3-11H,1-2H3,(H,21,22)
InChIKeyXRKRVWSOIXIXJO-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.63
Rot. Bonds5

About 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one

3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one (PubChem CID 118688967) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one
PubChem CID118688967
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one
SMILESCN(C)c1ccc(Nc2nc(-c3cc4cccc([N+](=O)[O-])c4oc3=O)cs2)cc1
InChIInChI=1S/C20H16N4O4S/c1-23(2)14-8-6-13(7-9-14)21-20-22-16(11-29-20)15-10-12-4-3-5-17(24(26)27)18(12)28-19(15)25/h3-11H,1-2H3,(H,21,22)
InChIKeyXRKRVWSOIXIXJO-UHFFFAOYSA-N
XLogP4.63
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one?
The IUPAC name of 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one (CID 118688967) is 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one.
What is the SMILES notation for 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one?
The canonical SMILES for 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one is CN(C)c1ccc(Nc2nc(-c3cc4cccc([N+](=O)[O-])c4oc3=O)cs2)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one?
The InChIKey is XRKRVWSOIXIXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-23(2)14-8-6-13(7-9-14)21-20-22-16(11-29-20)15-10-12-4-3-5-17(24(26)27)18(12)28-19(15)25/h3-11H,1-2H3,(H,21,22).
What are the key properties of 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one?
3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one has a molecular weight of 408.44 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one is sourced from PubChem (CID 118688967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).