(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide

C26H29N2O3S+ — CID 135873517

IUPAC(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide
SMILESCCOc1ccc(NC(=S)/C(=C(/O)c2ccc(C)cc2)[n+]2ccc(CCCO)cc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-3-31-23-12-10-22(11-13-23)27-26(32)24(25(30)21-8-6-19(2)7-9-21)28-16-14-20(15-17-28)5-4-18-29/h6-17,29H,3-5,18H2,1-2H3,(H-,27,30,32)/p+1
InChIKeyBBFKOYZUMPSHLS-UHFFFAOYSA-O
MW449.60 g/mol
LogP4.93
Rot. Bonds9

About (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide

(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide (PubChem CID 135873517) has the molecular formula C26H29N2O3S+ and a molecular weight of 449.60 g/mol. Its IUPAC name is (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide
PubChem CID135873517
Molecular FormulaC26H29N2O3S+
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide
SMILESCCOc1ccc(NC(=S)/C(=C(/O)c2ccc(C)cc2)[n+]2ccc(CCCO)cc2)cc1
InChIInChI=1S/C26H28N2O3S/c1-3-31-23-12-10-22(11-13-23)27-26(32)24(25(30)21-8-6-19(2)7-9-21)28-16-14-20(15-17-28)5-4-18-29/h6-17,29H,3-5,18H2,1-2H3,(H-,27,30,32)/p+1
InChIKeyBBFKOYZUMPSHLS-UHFFFAOYSA-O
XLogP4.93
TPSA65.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide
CID 135937847
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135922764
(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135910131
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
CID 135870658
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761583
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
CID 71385630
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
N,3-bis[4-(difluoromethoxy)phenyl]-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135458585
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide?
The IUPAC name of (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide (CID 135873517) is (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide.
What is the SMILES notation for (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide?
The canonical SMILES for (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide is CCOc1ccc(NC(=S)/C(=C(/O)c2ccc(C)cc2)[n+]2ccc(CCCO)cc2)cc1.
What is the InChIKey of (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide?
The InChIKey is BBFKOYZUMPSHLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O3S/c1-3-31-23-12-10-22(11-13-23)27-26(32)24(25(30)21-8-6-19(2)7-9-21)28-16-14-20(15-17-28)5-4-18-29/h6-17,29H,3-5,18H2,1-2H3,(H-,27,30,32)/p+1.
What are the key properties of (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide?
(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide has a molecular weight of 449.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide is sourced from PubChem (CID 135873517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).