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

C24H19ClN2O3S2 — CID 10624666

IUPACN-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
SMILESCOc1ccc(N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@@H](c3ccc(Cl)cc3)SC2=S)cc1
InChIInChI=1S/C24H19ClN2O3S2/c1-30-19-13-11-18(12-14-19)27-23(29)20(26-22(28)16-5-3-2-4-6-16)21(32-24(27)31)15-7-9-17(25)10-8-15/h2-14,20-21H,1H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyLJWSVOXVIVCPLB-LEWJYISDSA-N
MW483.01 g/mol
LogP5.25
Rot. Bonds5

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

N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide (PubChem CID 10624666) has the molecular formula C24H19ClN2O3S2 and a molecular weight of 483.01 g/mol. Its IUPAC name is N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide.

Molecular Properties

Compound NameN-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
PubChem CID10624666
Molecular FormulaC24H19ClN2O3S2
Molecular Weight483.01 g/mol
Exact Mass482.05
IUPAC NameN-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
SMILESCOc1ccc(N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@@H](c3ccc(Cl)cc3)SC2=S)cc1
InChIInChI=1S/C24H19ClN2O3S2/c1-30-19-13-11-18(12-14-19)27-23(29)20(26-22(28)16-5-3-2-4-6-16)21(32-24(27)31)15-7-9-17(25)10-8-15/h2-14,20-21H,1H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyLJWSVOXVIVCPLB-LEWJYISDSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 15681514
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
3-(4-methoxyphenyl)-5-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762463
bis(N-[(5R,6R)-6-(4-chlorophenyl)-2-ethylsulfanyl-3-(4-methoxyphenyl)-4-oxo-5,6-dihydro-1,3-thiazin-3-ium-5-yl]benzamide);sulfate
CID 10653794
N-[(1Z,4R,5R)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067465
N-[(1Z,4S,5S)-1-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-3-oxopyrazolidin-1-ium-4-yl]benzamide
CID 126067466
4-chloro-N-[(3R,4S)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]benzamide
CID 126058670
N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814396
N-[(1S,3R)-3-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]benzamide
CID 25255130
N-[(6R,7R)-3-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-6-yl]acetamide
CID 10002705
methyl (6R,7S)-6-benzamido-7-(4-chlorophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 71739113
5-[5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-yl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57363333

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
The IUPAC name of N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide (CID 10624666) is N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide.
What is the SMILES notation for N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
The canonical SMILES for N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide is COc1ccc(N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@@H](c3ccc(Cl)cc3)SC2=S)cc1.
What is the InChIKey of N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
The InChIKey is LJWSVOXVIVCPLB-LEWJYISDSA-N. The full InChI is InChI=1S/C24H19ClN2O3S2/c1-30-19-13-11-18(12-14-19)27-23(29)20(26-22(28)16-5-3-2-4-6-16)21(32-24(27)31)15-7-9-17(25)10-8-15/h2-14,20-21H,1H3,(H,26,28)/t20-,21+/m0/s1.
What are the key properties of N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide has a molecular weight of 483.01 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide is sourced from PubChem (CID 10624666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).