3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione

C15H12N2O3S — CID 101102796

IUPAC3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN(C)c1nc(-c2ccccc2)c(-c2c(O)c(=O)c2=O)s1
InChIInChI=1S/C15H12N2O3S/c1-17(2)15-16-10(8-6-4-3-5-7-8)14(21-15)9-11(18)13(20)12(9)19/h3-7,18H,1-2H3
InChIKeyYGYXGFUYFBMCLE-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.84
Rot. Bonds3

About 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 101102796) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID101102796
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN(C)c1nc(-c2ccccc2)c(-c2c(O)c(=O)c2=O)s1
InChIInChI=1S/C15H12N2O3S/c1-17(2)15-16-10(8-6-4-3-5-7-8)14(21-15)9-11(18)13(20)12(9)19/h3-7,18H,1-2H3
InChIKeyYGYXGFUYFBMCLE-UHFFFAOYSA-N
XLogP1.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 101102796) is 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione is CN(C)c1nc(-c2ccccc2)c(-c2c(O)c(=O)c2=O)s1.
What is the InChIKey of 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is YGYXGFUYFBMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-17(2)15-16-10(8-6-4-3-5-7-8)14(21-15)9-11(18)13(20)12(9)19/h3-7,18H,1-2H3.
What are the key properties of 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 300.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101102796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).