methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate

C11H12ClN3O2S — CID 54997228

IUPACmethyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCC#N)C2CC2)nc1Cl
InChIInChI=1S/C11H12ClN3O2S/c1-17-10(16)8-9(12)14-11(18-8)15(6-2-5-13)7-3-4-7/h7H,2-4,6H2,1H3
InChIKeyCWWDFTVCQYZTJE-UHFFFAOYSA-N
MW285.76 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 54997228) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID54997228
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Namemethyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCC#N)C2CC2)nc1Cl
InChIInChI=1S/C11H12ClN3O2S/c1-17-10(16)8-9(12)14-11(18-8)15(6-2-5-13)7-3-4-7/h7H,2-4,6H2,1H3
InChIKeyCWWDFTVCQYZTJE-UHFFFAOYSA-N
XLogP2.47
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate (CID 54997228) is methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(CCC#N)C2CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is CWWDFTVCQYZTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-17-10(16)8-9(12)14-11(18-8)15(6-2-5-13)7-3-4-7/h7H,2-4,6H2,1H3.
What are the key properties of methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 285.76 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54997228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).