ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate

C10H13N3O3S — CID 45497107

IUPACethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNC(=O)Nc1nc(C(=O)OCC)cs1
InChIInChI=1S/C10H13N3O3S/c1-3-5-11-9(15)13-10-12-7(6-17-10)8(14)16-4-2/h3,6H,1,4-5H2,2H3,(H2,11,12,13,15)
InChIKeyMRFPDCVDSNVUQH-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate (PubChem CID 45497107) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate
PubChem CID45497107
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNC(=O)Nc1nc(C(=O)OCC)cs1
InChIInChI=1S/C10H13N3O3S/c1-3-5-11-9(15)13-10-12-7(6-17-10)8(14)16-4-2/h3,6H,1,4-5H2,2H3,(H2,11,12,13,15)
InChIKeyMRFPDCVDSNVUQH-UHFFFAOYSA-N
XLogP1.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 73216
CID 73216
CID 702548
CID 702548
CID 16192542
CID 16192542
CID 396823
CID 396823
CID 396824
CID 396824
CID 2326262
CID 2326262
CID 396826
CID 396826
CID 4067264
CID 4067264
CID 7171906
CID 7171906
CID 15053541
CID 15053541
CID 19611072
CID 19611072
CID 23678894
CID 23678894

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate (CID 45497107) is ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate is C=CCNC(=O)Nc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MRFPDCVDSNVUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-3-5-11-9(15)13-10-12-7(6-17-10)8(14)16-4-2/h3,6H,1,4-5H2,2H3,(H2,11,12,13,15).
What are the key properties of ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 255.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 45497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).