methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate

C9H12ClN3O3S — CID 47257772

IUPACmethyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCNC(C)=O)nc1Cl
InChIInChI=1S/C9H12ClN3O3S/c1-5(14)11-3-4-12-9-13-7(10)6(17-9)8(15)16-2/h3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyRGPDMSCBGIMBMD-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 47257772) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID47257772
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Namemethyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCNC(C)=O)nc1Cl
InChIInChI=1S/C9H12ClN3O3S/c1-5(14)11-3-4-12-9-13-7(10)6(17-9)8(15)16-2/h3-4H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyRGPDMSCBGIMBMD-UHFFFAOYSA-N
XLogP1.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-amino-2-(ethylamino)-1,3-thiazole-5-carboxylate
CID 26343166
Methyl 4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009569
Methyl 4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylate
CID 55009715
Methyl 4-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 55151330
Methyl 4-chloro-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
CID 55175925
Methyl 4-chloro-2-(2,2,2-trifluoroethylamino)-1,3-thiazole-5-carboxylate
CID 60846304
Methyl 4-chloro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 61361177
Methyl 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carboxylate
CID 79040963
Methyl 4-chloro-2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylate
CID 79099695
Methyl 4-chloro-2-(4,4,4-trifluorobutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 104854577
Methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522
Methyl 4-chloro-2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-5-carboxylate
CID 106293368

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate (CID 47257772) is methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCNC(C)=O)nc1Cl.
What is the InChIKey of methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is RGPDMSCBGIMBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c1-5(14)11-3-4-12-9-13-7(10)6(17-9)8(15)16-2/h3-4H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 277.73 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamidoethylamino)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47257772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).