N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide

C23H23ClN2O7S2 — CID 23239070

IUPACN-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)C(=S)S[C@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H23ClN2O7S2/c24-13-8-6-11(7-9-13)19-15(25-20(31)12-4-2-1-3-5-12)21(32)26(23(34)35-19)22-18(30)17(29)16(28)14(10-27)33-22/h1-9,14-19,22,27-30H,10H2,(H,25,31)/t14-,15-,16-,17?,18-,19+,22-/m1/s1
InChIKeyMRDVBDLIVAKUBW-UFECJKDASA-N
MW539.03 g/mol
LogP0.84
Rot. Bonds5

About N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide

N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide (PubChem CID 23239070) has the molecular formula C23H23ClN2O7S2 and a molecular weight of 539.03 g/mol. Its IUPAC name is N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide.

Molecular Properties

Compound NameN-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide
PubChem CID23239070
Molecular FormulaC23H23ClN2O7S2
Molecular Weight539.03 g/mol
Exact Mass538.06
IUPAC NameN-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide
SMILESO=C(N[C@H]1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)C(=S)S[C@H]1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H23ClN2O7S2/c24-13-8-6-11(7-9-13)19-15(25-20(31)12-4-2-1-3-5-12)21(32)26(23(34)35-19)22-18(30)17(29)16(28)14(10-27)33-22/h1-9,14-19,22,27-30H,10H2,(H,25,31)/t14-,15-,16-,17?,18-,19+,22-/m1/s1
InChIKeyMRDVBDLIVAKUBW-UFECJKDASA-N
XLogP0.84
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide?
The IUPAC name of N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide (CID 23239070) is N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide.
What is the SMILES notation for N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide?
The canonical SMILES for N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide is O=C(N[C@H]1C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)C(=S)S[C@H]1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide?
The InChIKey is MRDVBDLIVAKUBW-UFECJKDASA-N. The full InChI is InChI=1S/C23H23ClN2O7S2/c24-13-8-6-11(7-9-13)19-15(25-20(31)12-4-2-1-3-5-12)21(32)26(23(34)35-19)22-18(30)17(29)16(28)14(10-27)33-22/h1-9,14-19,22,27-30H,10H2,(H,25,31)/t14-,15-,16-,17?,18-,19+,22-/m1/s1.
What are the key properties of N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide?
N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide has a molecular weight of 539.03 g/mol, XLogP of 0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide is sourced from PubChem (CID 23239070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).