4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

C20H15F3N2O3S3 — CID 59814832

IUPAC4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESCCC(O)(c1cnc(Sc2ccc3c(-c4csc(C)n4)cc(=O)oc3c2)s1)C(F)(F)F
InChIInChI=1S/C20H15F3N2O3S3/c1-3-19(27,20(21,22)23)16-8-24-18(31-16)30-11-4-5-12-13(14-9-29-10(2)25-14)7-17(26)28-15(12)6-11/h4-9,27H,3H2,1-2H3
InChIKeyLVKYFEHAKZNQAI-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.99
Rot. Bonds5

About 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (PubChem CID 59814832) has the molecular formula C20H15F3N2O3S3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
PubChem CID59814832
Molecular FormulaC20H15F3N2O3S3
Molecular Weight484.55 g/mol
Exact Mass484.02
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESCCC(O)(c1cnc(Sc2ccc3c(-c4csc(C)n4)cc(=O)oc3c2)s1)C(F)(F)F
InChIInChI=1S/C20H15F3N2O3S3/c1-3-19(27,20(21,22)23)16-8-24-18(31-16)30-11-4-5-12-13(14-9-29-10(2)25-14)7-17(26)28-15(12)6-11/h4-9,27H,3H2,1-2H3
InChIKeyLVKYFEHAKZNQAI-UHFFFAOYSA-N
XLogP5.99
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (CID 59814832) is 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is CCC(O)(c1cnc(Sc2ccc3c(-c4csc(C)n4)cc(=O)oc3c2)s1)C(F)(F)F.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The InChIKey is LVKYFEHAKZNQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S3/c1-3-19(27,20(21,22)23)16-8-24-18(31-16)30-11-4-5-12-13(14-9-29-10(2)25-14)7-17(26)28-15(12)6-11/h4-9,27H,3H2,1-2H3.
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one has a molecular weight of 484.55 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is sourced from PubChem (CID 59814832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).