[(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C16H13F3N2O3S2 — CID 7221261

IUPAC[(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1C(c2cccc(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S2/c17-16(18,19)15(24)11(13(23)10-5-2-6-26-10)12(20-14(25)21-15)8-3-1-4-9(22)7-8/h1-7,11-12,22,24H,(H2,20,21,25)/t11-,12?,15-/m0/s1
InChIKeyQGHBCPORZJWTGN-BQELKBSMSA-N
MW402.42 g/mol
LogP2.72
Rot. Bonds3

About [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 7221261) has the molecular formula C16H13F3N2O3S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID7221261
Molecular FormulaC16H13F3N2O3S2
Molecular Weight402.42 g/mol
Exact Mass402.03
IUPAC Name[(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1C(c2cccc(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S2/c17-16(18,19)15(24)11(13(23)10-5-2-6-26-10)12(20-14(25)21-15)8-3-1-4-9(22)7-8/h1-7,11-12,22,24H,(H2,20,21,25)/t11-,12?,15-/m0/s1
InChIKeyQGHBCPORZJWTGN-BQELKBSMSA-N
XLogP2.72
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Benzoyl-4-hydroxy-6-thiophen-2-yl-4-trifluoromethyl-tetrahydro-pyrimidin-2-one
CID 3146804
6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3244096
4-Hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 646012
6-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(thiophen-2-ylcarbonyl)-6-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3240042
[4-Hydroxy-6-(4-methoxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydro-5-pyrimidinyl](2-thienyl)methanone
CID 4531288
[(4S,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499515
4-Hydroxy-6-(3-phenoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 3714123
4-Hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4151414
4-Hydroxy-6-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18830026
6-(3-ethoxyphenyl)-4-hydroxy-5-(2-thienylcarbonyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone
CID 2964729
4-[6-Hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 4690327
4-[6-Hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
CID 75635241

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 7221261) is [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1C(c2cccc(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is QGHBCPORZJWTGN-BQELKBSMSA-N. The full InChI is InChI=1S/C16H13F3N2O3S2/c17-16(18,19)15(24)11(13(23)10-5-2-6-26-10)12(20-14(25)21-15)8-3-1-4-9(22)7-8/h1-7,11-12,22,24H,(H2,20,21,25)/t11-,12?,15-/m0/s1.
What are the key properties of [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 402.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7221261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).