3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C10H13N3O3S — CID 54971183

IUPAC3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)NC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C10H13N3O3S/c1-6(2)12-9(16)13-10-11-5-7(17-10)3-4-8(14)15/h3-6H,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyUPQFPLDFLPEMCP-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.77
Rot. Bonds4

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

3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 54971183) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID54971183
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)NC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C10H13N3O3S/c1-6(2)12-9(16)13-10-11-5-7(17-10)3-4-8(14)15/h3-6H,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyUPQFPLDFLPEMCP-UHFFFAOYSA-N
XLogP1.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
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 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 54971183) is 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C)NC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is UPQFPLDFLPEMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-6(2)12-9(16)13-10-11-5-7(17-10)3-4-8(14)15/h3-6H,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 255.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 54971183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).