CID 166676596

C21H27F2N2O4S2- — CID 166676596

IUPAC—
SMILESCC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)/N=[S-](=O)/c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H27F2N2O4S2/c1-11(2)14-7-13(29-20(22)23)8-15(12(3)4)16(14)9-17(26)25-31(28)18-10-24-19(30-18)21(5,6)27/h7-8,10-12,20,27H,9H2,1-6H3/q-1
InChIKeyLLNLYXIKVVQCSL-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.49
Rot. Bonds8

About CID 166676596

CID 166676596 (PubChem CID 166676596) has the molecular formula C21H27F2N2O4S2- and a molecular weight of 473.59 g/mol.

Molecular Properties

Compound NameCID 166676596
PubChem CID166676596
Molecular FormulaC21H27F2N2O4S2-
Molecular Weight473.59 g/mol
Exact Mass473.14
IUPAC Name—
SMILESCC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)/N=[S-](=O)/c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H27F2N2O4S2/c1-11(2)14-7-13(29-20(22)23)8-15(12(3)4)16(14)9-17(26)25-31(28)18-10-24-19(30-18)21(5,6)27/h7-8,10-12,20,27H,9H2,1-6H3/q-1
InChIKeyLLNLYXIKVVQCSL-UHFFFAOYSA-N
XLogP5.49
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459298
N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459373
2-[2,6-di(propan-2-yl)-4-(trifluoromethoxy)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 138574783
[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
CID 146570556
N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(1-fluoroethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 146613094
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide
CID 146613810
N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 153389594
N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-lambda4-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 153389720
2-[2,6-Di(propan-2-yl)-4-(trifluoromethoxy)phenyl]acetaldehyde;5-(2-hydroxypropan-2-yl)-1,3-thiazole-2-sulfinamide
CID 153571552
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
CID 153589507
tert-butyl N-[N-[2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamate
CID 153589659
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-lambda6-sulfanylidene]-2-[8-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
CID 157087051

Frequently Asked Questions

What is the IUPAC name of CID 166676596?
The IUPAC name of CID 166676596 (CID 166676596) is not available.
What is the SMILES notation for CID 166676596?
The canonical SMILES for CID 166676596 is CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)/N=[S-](=O)/c1cnc(C(C)(C)O)s1.
What is the InChIKey of CID 166676596?
The InChIKey is LLNLYXIKVVQCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N2O4S2/c1-11(2)14-7-13(29-20(22)23)8-15(12(3)4)16(14)9-17(26)25-31(28)18-10-24-19(30-18)21(5,6)27/h7-8,10-12,20,27H,9H2,1-6H3/q-1.
What are the key properties of CID 166676596?
CID 166676596 has a molecular weight of 473.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166676596 is sourced from PubChem (CID 166676596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).