(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C12H18N2O2S2 — CID 75435090

IUPAC(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCSC(CO)C(C)NC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-8(11(7-15)17-3)14-12(16)5-4-10-6-13-9(2)18-10/h4-6,8,11,15H,7H2,1-3H3,(H,14,16)/b5-4+
InChIKeyWBNHORFSMQUXOS-SNAWJCMRSA-N
MW286.42 g/mol
LogP1.69
Rot. Bonds6

About (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 75435090) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID75435090
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCSC(CO)C(C)NC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C12H18N2O2S2/c1-8(11(7-15)17-3)14-12(16)5-4-10-6-13-9(2)18-10/h4-6,8,11,15H,7H2,1-3H3,(H,14,16)/b5-4+
InChIKeyWBNHORFSMQUXOS-SNAWJCMRSA-N
XLogP1.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 75435090) is (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is CSC(CO)C(C)NC(=O)/C=C/c1cnc(C)s1.
What is the InChIKey of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is WBNHORFSMQUXOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-8(11(7-15)17-3)14-12(16)5-4-10-6-13-9(2)18-10/h4-6,8,11,15H,7H2,1-3H3,(H,14,16)/b5-4+.
What are the key properties of (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 286.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 75435090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).