butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate

C19H31NO3S — CID 46895255

IUPACbutyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cnc(C(O)(CCCC)CCCC)s1
InChIInChI=1S/C19H31NO3S/c1-4-7-12-19(22,13-8-5-2)18-20-15-16(24-18)10-11-17(21)23-14-9-6-3/h10-11,15,22H,4-9,12-14H2,1-3H3/b11-10+
InChIKeyWQSNFDNQVZTOEI-ZHACJKMWSA-N
MW353.53 g/mol
LogP5.07
Rot. Bonds12

About butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate

butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate (PubChem CID 46895255) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate
PubChem CID46895255
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Namebutyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cnc(C(O)(CCCC)CCCC)s1
InChIInChI=1S/C19H31NO3S/c1-4-7-12-19(22,13-8-5-2)18-20-15-16(24-18)10-11-17(21)23-14-9-6-3/h10-11,15,22H,4-9,12-14H2,1-3H3/b11-10+
InChIKeyWQSNFDNQVZTOEI-ZHACJKMWSA-N
XLogP5.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 157026560
butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate
CID 102244705
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 154199339
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
CID 57489595
CID 57489595
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
CID 102454644

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate (CID 46895255) is butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1cnc(C(O)(CCCC)CCCC)s1.
What is the InChIKey of butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate?
The InChIKey is WQSNFDNQVZTOEI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-4-7-12-19(22,13-8-5-2)18-20-15-16(24-18)10-11-17(21)23-14-9-6-3/h10-11,15,22H,4-9,12-14H2,1-3H3/b11-10+.
What are the key properties of butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate?
butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate has a molecular weight of 353.53 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate is sourced from PubChem (CID 46895255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).