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

C22H21ClN2O6S — CID 45257670

IUPACN-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESO=C(/N=c1\scc(-c2ccc(Cl)cc2)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C22H21ClN2O6S/c23-14-8-6-12(7-9-14)15-11-32-22(24-20(30)13-4-2-1-3-5-13)25(15)21-19(29)18(28)17(27)16(10-26)31-21/h1-9,11,16-19,21,26-29H,10H2/b24-22-/t16-,17-,18+,19-,21-/m1/s1
InChIKeyGSCGYNUXSKVBKT-NNNICSEDSA-N
MW476.94 g/mol
LogP1.58
Rot. Bonds4

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

N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 45257670) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID45257670
Molecular FormulaC22H21ClN2O6S
Molecular Weight476.94 g/mol
Exact Mass476.08
IUPAC NameN-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESO=C(/N=c1\scc(-c2ccc(Cl)cc2)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C22H21ClN2O6S/c23-14-8-6-12(7-9-14)15-11-32-22(24-20(30)13-4-2-1-3-5-13)25(15)21-19(29)18(28)17(27)16(10-26)31-21/h1-9,11,16-19,21,26-29H,10H2/b24-22-/t16-,17-,18+,19-,21-/m1/s1
InChIKeyGSCGYNUXSKVBKT-NNNICSEDSA-N
XLogP1.58
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 45257672
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
6-(4-chlorophenyl)-2-oxo-4-thiophen-2-yl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
CID 54758149
N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
CID 1498089
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
N-(3-ethenyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 118411247
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 10339482
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363
1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide (CID 45257670) is N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide is O=C(/N=c1\scc(-c2ccc(Cl)cc2)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is GSCGYNUXSKVBKT-NNNICSEDSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c23-14-8-6-12(7-9-14)15-11-32-22(24-20(30)13-4-2-1-3-5-13)25(15)21-19(29)18(28)17(27)16(10-26)31-21/h1-9,11,16-19,21,26-29H,10H2/b24-22-/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 476.94 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 45257670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).