(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid

C7H6ClNO3S — CID 130580216

IUPAC(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCOc1nc(Cl)c(/C=C/C(=O)O)s1
InChIInChI=1S/C7H6ClNO3S/c1-12-7-9-6(8)4(13-7)2-3-5(10)11/h2-3H,1H3,(H,10,11)/b3-2+
InChIKeyKFIBUKWFNFHJDZ-NSCUHMNNSA-N
MW219.65 g/mol
LogP1.90
Rot. Bonds3

About (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 130580216) has the molecular formula C7H6ClNO3S and a molecular weight of 219.65 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID130580216
Molecular FormulaC7H6ClNO3S
Molecular Weight219.65 g/mol
Exact Mass218.98
IUPAC Name(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCOc1nc(Cl)c(/C=C/C(=O)O)s1
InChIInChI=1S/C7H6ClNO3S/c1-12-7-9-6(8)4(13-7)2-3-5(10)11/h2-3H,1H3,(H,10,11)/b3-2+
InChIKeyKFIBUKWFNFHJDZ-NSCUHMNNSA-N
XLogP1.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid (CID 130580216) is (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid is COc1nc(Cl)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is KFIBUKWFNFHJDZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H6ClNO3S/c1-12-7-9-6(8)4(13-7)2-3-5(10)11/h2-3H,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 219.65 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-methoxy-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 130580216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).