(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid

C6H4ClNO2S — CID 68877521

IUPAC(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(Cl)s1
InChIInChI=1S/C6H4ClNO2S/c7-6-8-3-4(11-6)1-2-5(9)10/h1-3H,(H,9,10)/b2-1+
InChIKeyKTWJSXZDKFIPAF-OWOJBTEDSA-N
MW189.62 g/mol
LogP1.89
Rot. Bonds2

About (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 68877521) has the molecular formula C6H4ClNO2S and a molecular weight of 189.62 g/mol. Its IUPAC name is (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID68877521
Molecular FormulaC6H4ClNO2S
Molecular Weight189.62 g/mol
Exact Mass188.97
IUPAC Name(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(Cl)s1
InChIInChI=1S/C6H4ClNO2S/c7-6-8-3-4(11-6)1-2-5(9)10/h1-3H,(H,9,10)/b2-1+
InChIKeyKTWJSXZDKFIPAF-OWOJBTEDSA-N
XLogP1.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 51.89
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

(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enamide
CID 55267141
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82514719
3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 69008565
3-[2-(3,5-dioxomorpholin-4-yl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971633
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
3-(1,3-thiazol-5-yl)prop-2-enoic acid
CID 67437915
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
(E)-3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82424816
(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82308815
3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907360
3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid (CID 68877521) is (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc(Cl)s1.
What is the InChIKey of (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is KTWJSXZDKFIPAF-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H4ClNO2S/c7-6-8-3-4(11-6)1-2-5(9)10/h1-3H,(H,9,10)/b2-1+.
What are the key properties of (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 189.62 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 68877521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).