azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide

C19H25N3O8S2 — CID 172745634

IUPACazane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide
SMILESCOc1cc(C=C2SC(=S)NC2=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.N
InChIInChI=1S/C19H22N2O8S2.H3N/c1-8(23)20-14-16(25)15(24)12(7-22)29-18(14)28-10-4-3-9(5-11(10)27-2)6-13-17(26)21-19(30)31-13;/h3-6,12,14-16,18,22,24-25H,7H2,1-2H3,(H,20,23)(H,21,26,30);1H3/t12-,14-,15-,16-,18-;/m1./s1
InChIKeyJRJUTNMMACBLFU-UERDMVMESA-N
MW487.56 g/mol
LogP-0.33
Rot. Bonds6

About azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide

azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide (PubChem CID 172745634) has the molecular formula C19H25N3O8S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound Nameazane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide
PubChem CID172745634
Molecular FormulaC19H25N3O8S2
Molecular Weight487.56 g/mol
Exact Mass487.11
IUPAC Nameazane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide
SMILESCOc1cc(C=C2SC(=S)NC2=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.N
InChIInChI=1S/C19H22N2O8S2.H3N/c1-8(23)20-14-16(25)15(24)12(7-22)29-18(14)28-10-4-3-9(5-11(10)27-2)6-13-17(26)21-19(30)31-13;/h3-6,12,14-16,18,22,24-25H,7H2,1-2H3,(H,20,23)(H,21,26,30);1H3/t12-,14-,15-,16-,18-;/m1./s1
InChIKeyJRJUTNMMACBLFU-UERDMVMESA-N
XLogP-0.33
TPSA181.58 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.56
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide
CID 54164222
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-3-yl]acetamide
CID 124775962
methyl (E)-3-[4-[(2S,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 57309626
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 24748007
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324

Frequently Asked Questions

What is the IUPAC name of azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide?
The IUPAC name of azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide (CID 172745634) is azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide is COc1cc(C=C2SC(=S)NC2=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.N.
What is the InChIKey of azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide?
The InChIKey is JRJUTNMMACBLFU-UERDMVMESA-N. The full InChI is InChI=1S/C19H22N2O8S2.H3N/c1-8(23)20-14-16(25)15(24)12(7-22)29-18(14)28-10-4-3-9(5-11(10)27-2)6-13-17(26)21-19(30)31-13;/h3-6,12,14-16,18,22,24-25H,7H2,1-2H3,(H,20,23)(H,21,26,30);1H3/t12-,14-,15-,16-,18-;/m1./s1.
What are the key properties of azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide?
azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide has a molecular weight of 487.56 g/mol, XLogP of -0.33, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 172745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).