(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C8H8N2O4S — CID 82239051

IUPAC(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOC(=O)Nc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C8H8N2O4S/c1-14-8(13)10-7-9-4-5(15-7)2-3-6(11)12/h2-4H,1H3,(H,11,12)(H,9,10,13)/b3-2+
InChIKeyQKZHWPMMUFTZRD-NSCUHMNNSA-N
MW228.23 g/mol
LogP1.42
Rot. Bonds3

About (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82239051) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82239051
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOC(=O)Nc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C8H8N2O4S/c1-14-8(13)10-7-9-4-5(15-7)2-3-6(11)12/h2-4H,1H3,(H,11,12)(H,9,10,13)/b3-2+
InChIKeyQKZHWPMMUFTZRD-NSCUHMNNSA-N
XLogP1.42
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82239051) is (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is COC(=O)Nc1ncc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is QKZHWPMMUFTZRD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-14-8(13)10-7-9-4-5(15-7)2-3-6(11)12/h2-4H,1H3,(H,11,12)(H,9,10,13)/b3-2+.
What are the key properties of (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 228.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82239051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).