methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate

C9H9ClN4O2S — CID 103918059

IUPACmethyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ncc[nH]2)nc1Cl
InChIInChI=1S/C9H9ClN4O2S/c1-16-8(15)6-7(10)14-9(17-6)13-4-5-11-2-3-12-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyRGIPQBVFYAVAKA-UHFFFAOYSA-N
MW272.72 g/mol
LogP1.92
Rot. Bonds4

About methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate (PubChem CID 103918059) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
PubChem CID103918059
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Namemethyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2ncc[nH]2)nc1Cl
InChIInChI=1S/C9H9ClN4O2S/c1-16-8(15)6-7(10)14-9(17-6)13-4-5-11-2-3-12-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyRGIPQBVFYAVAKA-UHFFFAOYSA-N
XLogP1.92
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 107378001
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133406034
methyl 4-chloro-2-(furan-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 115620876
methyl 4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370694
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 103894594
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 133331356
methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate (CID 103918059) is methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2ncc[nH]2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is RGIPQBVFYAVAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-16-8(15)6-7(10)14-9(17-6)13-4-5-11-2-3-12-5/h2-3H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 272.72 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 103918059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).