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

C19H10F6N2O3S3 — CID 11203250

IUPAC7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1nc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cs1
InChIInChI=1S/C19H10F6N2O3S3/c1-8-27-12(7-31-8)11-5-15(28)30-13-4-9(2-3-10(11)13)32-16-26-6-14(33-16)17(29,18(20,21)22)19(23,24)25/h2-7,29H,1H3
InChIKeyKQRBOKMPKKEZAU-UHFFFAOYSA-N
MW524.49 g/mol
LogP6.14
Rot. Bonds4

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

7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one (PubChem CID 11203250) has the molecular formula C19H10F6N2O3S3 and a molecular weight of 524.49 g/mol. Its IUPAC name is 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
PubChem CID11203250
Molecular FormulaC19H10F6N2O3S3
Molecular Weight524.49 g/mol
Exact Mass523.98
IUPAC Name7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1nc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cs1
InChIInChI=1S/C19H10F6N2O3S3/c1-8-27-12(7-31-8)11-5-15(28)30-13-4-9(2-3-10(11)13)32-16-26-6-14(33-16)17(29,18(20,21)22)19(23,24)25/h2-7,29H,1H3
InChIKeyKQRBOKMPKKEZAU-UHFFFAOYSA-N
XLogP6.14
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.14
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 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The IUPAC name of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one (CID 11203250) is 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one.
What is the SMILES notation for 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The canonical SMILES for 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one is Cc1nc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cs1.
What is the InChIKey of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The InChIKey is KQRBOKMPKKEZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6N2O3S3/c1-8-27-12(7-31-8)11-5-15(28)30-13-4-9(2-3-10(11)13)32-16-26-6-14(33-16)17(29,18(20,21)22)19(23,24)25/h2-7,29H,1H3.
What are the key properties of 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one has a molecular weight of 524.49 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]-4-(2-methyl-1,3-thiazol-4-yl)chromen-2-one is sourced from PubChem (CID 11203250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).