benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate

C13H11NO2S — CID 131749659

IUPACbenzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nccs1)OCc1ccccc1
InChIInChI=1S/C13H11NO2S/c15-13(7-6-12-14-8-9-17-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyPOZXGKUKIBKYAI-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.90
Rot. Bonds4

About benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate

benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 131749659) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
PubChem CID131749659
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namebenzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
SMILESO=C(C=Cc1nccs1)OCc1ccccc1
InChIInChI=1S/C13H11NO2S/c15-13(7-6-12-14-8-9-17-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyPOZXGKUKIBKYAI-UHFFFAOYSA-N
XLogP2.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dichloro-3-phenylimidazol-4-yl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 75405446
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
(3-bromo-4-methoxyphenyl)methyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55995508
benzyl (E)-but-2-enoate
CID 5356259
2-(4-bromophenoxy)ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 55994861
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate (CID 131749659) is benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate is O=C(C=Cc1nccs1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is POZXGKUKIBKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13(7-6-12-14-8-9-17-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate?
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 245.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 131749659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).