(2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one

C24H28ClNO7S — CID 156636059

IUPAC(2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one
SMILESCCCNC1=C(c2c(C)cccc2O)C(=O)/C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)S1(O)O
InChIInChI=1S/C24H28ClNO7S/c1-3-9-26-24-22(21-14(2)5-4-6-18(21)29)23(30)20(34(24,31)32)11-15-7-8-19(17(25)10-15)33-13-16(28)12-27/h4-8,10-11,16,26-29,31-32H,3,9,12-13H2,1-2H3/b20-11-/t16-/m1/s1
InChIKeyUQAYUWKXYQXVIN-IWEBCOIVSA-N
MW510.01 g/mol
LogP4.13
Rot. Bonds9

About (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one

(2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one (PubChem CID 156636059) has the molecular formula C24H28ClNO7S and a molecular weight of 510.01 g/mol. Its IUPAC name is (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one
PubChem CID156636059
Molecular FormulaC24H28ClNO7S
Molecular Weight510.01 g/mol
Exact Mass509.13
IUPAC Name(2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one
SMILESCCCNC1=C(c2c(C)cccc2O)C(=O)/C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)S1(O)O
InChIInChI=1S/C24H28ClNO7S/c1-3-9-26-24-22(21-14(2)5-4-6-18(21)29)23(30)20(34(24,31)32)11-15-7-8-19(17(25)10-15)33-13-16(28)12-27/h4-8,10-11,16,26-29,31-32H,3,9,12-13H2,1-2H3/b20-11-/t16-/m1/s1
InChIKeyUQAYUWKXYQXVIN-IWEBCOIVSA-N
XLogP4.13
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one with MolForge

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Related Compounds

5-[[3-chloro-4-[(2S)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 162342648
(5E)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 96895197
3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzamide
CID 69145581
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol
CID 67962032
1-(2,4-dichlorophenoxy)-3-(2-methylanilino)propan-2-ol
CID 60899964
3-(2,3-dihydroxypropoxy)-4-methoxybenzaldehyde
CID 82849933
(5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 11751166
3-[[2-chloro-4-[[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3744075
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619
3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
CID 82850685
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one?
The IUPAC name of (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one (CID 156636059) is (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one is CCCNC1=C(c2c(C)cccc2O)C(=O)/C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)S1(O)O.
What is the InChIKey of (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one?
The InChIKey is UQAYUWKXYQXVIN-IWEBCOIVSA-N. The full InChI is InChI=1S/C24H28ClNO7S/c1-3-9-26-24-22(21-14(2)5-4-6-18(21)29)23(30)20(34(24,31)32)11-15-7-8-19(17(25)10-15)33-13-16(28)12-27/h4-8,10-11,16,26-29,31-32H,3,9,12-13H2,1-2H3/b20-11-/t16-/m1/s1.
What are the key properties of (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one?
(2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one has a molecular weight of 510.01 g/mol, XLogP of 4.13, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-1,1-dihydroxy-4-(2-hydroxy-6-methylphenyl)-5-(propylamino)thiophen-3-one is sourced from PubChem (CID 156636059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).