6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one

C20H15ClN2O2S — CID 3596455

IUPAC6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCN(C)c1ccc(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIInChI=1S/C20H15ClN2O2S/c1-23(2)15-6-3-12(4-7-15)19-22-17(11-26-19)16-10-13-9-14(21)5-8-18(13)25-20(16)24/h3-11H,1-2H3
InChIKeyLSAXPNAOEFQKCE-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.30
Rot. Bonds3

About 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one

6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3596455) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3596455
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCN(C)c1ccc(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIInChI=1S/C20H15ClN2O2S/c1-23(2)15-6-3-12(4-7-15)19-22-17(11-26-19)16-10-13-9-14(21)5-8-18(13)25-20(16)24/h3-11H,1-2H3
InChIKeyLSAXPNAOEFQKCE-UHFFFAOYSA-N
XLogP5.30
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 3596455) is 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one is CN(C)c1ccc(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1.
What is the InChIKey of 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is LSAXPNAOEFQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-23(2)15-6-3-12(4-7-15)19-22-17(11-26-19)16-10-13-9-14(21)5-8-18(13)25-20(16)24/h3-11H,1-2H3.
What are the key properties of 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one?
6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 382.87 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3596455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).