methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate

C11H12ClN3O2S2 — CID 133406034

IUPACmethyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2nc(C)sc2C)nc1Cl
InChIInChI=1S/C11H12ClN3O2S2/c1-5-7(14-6(2)18-5)4-13-11-15-9(12)8(19-11)10(16)17-3/h4H2,1-3H3,(H,13,15)
InChIKeyFOFJCQOIBHYOCU-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.27
Rot. Bonds4

About methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133406034) has the molecular formula C11H12ClN3O2S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133406034
Molecular FormulaC11H12ClN3O2S2
Molecular Weight317.82 g/mol
Exact Mass317.01
IUPAC Namemethyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2nc(C)sc2C)nc1Cl
InChIInChI=1S/C11H12ClN3O2S2/c1-5-7(14-6(2)18-5)4-13-11-15-9(12)8(19-11)10(16)17-3/h4H2,1-3H3,(H,13,15)
InChIKeyFOFJCQOIBHYOCU-UHFFFAOYSA-N
XLogP3.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 115620876
methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 103918059
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
CID 115885990
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate (CID 133406034) is methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2nc(C)sc2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is FOFJCQOIBHYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S2/c1-5-7(14-6(2)18-5)4-13-11-15-9(12)8(19-11)10(16)17-3/h4H2,1-3H3,(H,13,15).
What are the key properties of methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 317.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).