methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate

C13H22ClN3O2S — CID 47257766

IUPACmethyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCN(C(C)C)C(C)C)nc1Cl
InChIInChI=1S/C13H22ClN3O2S/c1-8(2)17(9(3)4)7-6-15-13-16-11(14)10(20-13)12(18)19-5/h8-9H,6-7H2,1-5H3,(H,15,16)
InChIKeyDKJIHJMPJYFKPD-UHFFFAOYSA-N
MW319.86 g/mol
LogP3.11
Rot. Bonds7

About methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 47257766) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID47257766
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Namemethyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCN(C(C)C)C(C)C)nc1Cl
InChIInChI=1S/C13H22ClN3O2S/c1-8(2)17(9(3)4)7-6-15-13-16-11(14)10(20-13)12(18)19-5/h8-9H,6-7H2,1-5H3,(H,15,16)
InChIKeyDKJIHJMPJYFKPD-UHFFFAOYSA-N
XLogP3.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate (CID 47257766) is methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCN(C(C)C)C(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is DKJIHJMPJYFKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-8(2)17(9(3)4)7-6-15-13-16-11(14)10(20-13)12(18)19-5/h8-9H,6-7H2,1-5H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 319.86 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47257766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).