(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid

C12H10N4O3S — CID 114913075

IUPAC(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)Nc2cnns2)cc1
InChIInChI=1S/C12H10N4O3S/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)15-10-7-13-16-20-10/h1-7H,(H,17,18)(H2,14,15,19)/b6-3+
InChIKeyBGMXGTQWLUBOAB-ZZXKWVIFSA-N
MW290.30 g/mol
LogP2.28
Rot. Bonds4

About (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 114913075) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID114913075
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)Nc2cnns2)cc1
InChIInChI=1S/C12H10N4O3S/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)15-10-7-13-16-20-10/h1-7H,(H,17,18)(H2,14,15,19)/b6-3+
InChIKeyBGMXGTQWLUBOAB-ZZXKWVIFSA-N
XLogP2.28
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
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-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid (CID 114913075) is (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)Nc2cnns2)cc1.
What is the InChIKey of (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is BGMXGTQWLUBOAB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H10N4O3S/c17-11(18)6-3-8-1-4-9(5-2-8)14-12(19)15-10-7-13-16-20-10/h1-7H,(H,17,18)(H2,14,15,19)/b6-3+.
What are the key properties of (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 290.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114913075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).