(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid

C6H5NO2S — CID 171379273

IUPAC(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
SMILESO=[13C](O)/[13CH]=[13CH]/c1nccs1
InChIInChI=1S/C6H5NO2S/c8-6(9)2-1-5-7-3-4-10-5/h1-4H,(H,8,9)/b2-1+/i1+1,2+1,6+1
InChIKeyPIWFCOHMNRSNNY-QMIQAWNJSA-N
MW158.16 g/mol
LogP1.24
Rot. Bonds2

About (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid

(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid (PubChem CID 171379273) has the molecular formula C6H5NO2S and a molecular weight of 158.16 g/mol. Its IUPAC name is (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
PubChem CID171379273
Molecular FormulaC6H5NO2S
Molecular Weight158.16 g/mol
Exact Mass158.01
IUPAC Name(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
SMILESO=[13C](O)/[13CH]=[13CH]/c1nccs1
InChIInChI=1S/C6H5NO2S/c8-6(9)2-1-5-7-3-4-10-5/h1-4H,(H,8,9)/b2-1+/i1+1,2+1,6+1
InChIKeyPIWFCOHMNRSNNY-QMIQAWNJSA-N
XLogP1.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
2-[(Z)-2-bromoethenyl]-1,3-thiazole
CID 156686178
(E)-1-(3-phenylpyrrolidin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 134337680
(Z)-2-amino-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 70407075
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
CID 102312609
2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55994861
(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid
CID 18002505
N-[phenyl(thiophen-2-yl)methyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 71892659
ethane;(Z)-2-(1,3-thiazol-2-yl)ethenamine
CID 166455841

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid (CID 171379273) is (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid is O=[13C](O)/[13CH]=[13CH]/c1nccs1.
What is the InChIKey of (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid?
The InChIKey is PIWFCOHMNRSNNY-QMIQAWNJSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-6(9)2-1-5-7-3-4-10-5/h1-4H,(H,8,9)/b2-1+/i1+1,2+1,6+1.
What are the key properties of (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid?
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid has a molecular weight of 158.16 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid is sourced from PubChem (CID 171379273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).