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

C23H24N2O7S — CID 45257672

IUPACN-[4-(4-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCOc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H24N2O7S/c1-31-15-9-7-13(8-10-15)16-12-33-23(24-21(30)14-5-3-2-4-6-14)25(16)22-20(29)19(28)18(27)17(11-26)32-22/h2-10,12,17-20,22,26-29H,11H2,1H3/b24-23-/t17-,18-,19+,20-,22-/m1/s1
InChIKeyNCQCVMVCVXTQAT-BSBFFVDLSA-N
MW472.52 g/mol
LogP0.94
Rot. Bonds5

About 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

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 (PubChem CID 45257672) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID45257672
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC NameN-[4-(4-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCOc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H24N2O7S/c1-31-15-9-7-13(8-10-15)16-12-33-23(24-21(30)14-5-3-2-4-6-14)25(16)22-20(29)19(28)18(27)17(11-26)32-22/h2-10,12,17-20,22,26-29H,11H2,1H3/b24-23-/t17-,18-,19+,20-,22-/m1/s1
InChIKeyNCQCVMVCVXTQAT-BSBFFVDLSA-N
XLogP0.94
TPSA133.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
N-[(4-methoxyphenyl)methyl]-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 10993127
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
CID 3005861
N-[4-(4-bromophenyl)-3-(2-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 2131757
(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524230
(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740050
(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739811
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740293
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815535
N-[3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 42598700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 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?
The InChIKey is NCQCVMVCVXTQAT-BSBFFVDLSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-31-15-9-7-13(8-10-15)16-12-33-23(24-21(30)14-5-3-2-4-6-14)25(16)22-20(29)19(28)18(27)17(11-26)32-22/h2-10,12,17-20,22,26-29H,11H2,1H3/b24-23-/t17-,18-,19+,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.52 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45257672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).