(E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid

C10H8N2O2S — CID 1477852

IUPAC(E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1-c1nccs1
InChIInChI=1S/C10H8N2O2S/c13-9(14)4-3-8-2-1-6-12(8)10-11-5-7-15-10/h1-7H,(H,13,14)/b4-3+
InChIKeyYVMCXFFETMPDNB-ONEGZZNKSA-N
MW220.25 g/mol
LogP2.03
Rot. Bonds3

About (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 1477852) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID1477852
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name(E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccn1-c1nccs1
InChIInChI=1S/C10H8N2O2S/c13-9(14)4-3-8-2-1-6-12(8)10-11-5-7-15-10/h1-7H,(H,13,14)/b4-3+
InChIKeyYVMCXFFETMPDNB-ONEGZZNKSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 57495405
[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea
CID 4209967
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
3-(methylamino)-1-(1,3-thiazol-2-yl)pyridin-2-one
CID 139373498
(Z)-3-(1-pyridin-2-ylpyrrol-2-yl)prop-2-enamide
CID 170877929
benzyl N-[2-oxo-1-(1,3-thiazol-2-yl)-3-pyridinyl]carbamate
CID 118155175
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
3-(2,3-dimethylimidazol-4-yl)prop-2-enoic acid
CID 66913319
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
CID 138457525
3-amino-1-(1,3-thiazol-2-yl)pyridin-2-one;benzyl N-[2-oxo-1-(1,3-thiazol-2-yl)-3-pyridinyl]carbamate
CID 158312689
4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 10934616

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid (CID 1477852) is (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cccn1-c1nccs1.
What is the InChIKey of (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is YVMCXFFETMPDNB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-9(14)4-3-8-2-1-6-12(8)10-11-5-7-15-10/h1-7H,(H,13,14)/b4-3+.
What are the key properties of (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 220.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 1477852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).