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

C8H6ClN3O2S2 — CID 103894594

IUPACmethyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2ncc[nH]2)nc1Cl
InChIInChI=1S/C8H6ClN3O2S2/c1-14-6(13)4-5(9)12-8(15-4)16-7-10-2-3-11-7/h2-3H,1H3,(H,10,11)
InChIKeyPGGOPHCDQYACPW-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.46
Rot. Bonds3

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

methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate (PubChem CID 103894594) has the molecular formula C8H6ClN3O2S2 and a molecular weight of 275.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
PubChem CID103894594
Molecular FormulaC8H6ClN3O2S2
Molecular Weight275.74 g/mol
Exact Mass274.96
IUPAC Namemethyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2ncc[nH]2)nc1Cl
InChIInChI=1S/C8H6ClN3O2S2/c1-14-6(13)4-5(9)12-8(15-4)16-7-10-2-3-11-7/h2-3H,1H3,(H,10,11)
InChIKeyPGGOPHCDQYACPW-UHFFFAOYSA-N
XLogP2.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-pyridin-2-ylsulfanyl-1,3-thiazole-5-carboxylate
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methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
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methyl 2-(3-bromophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(1H-imidazol-2-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 103918059
methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate (CID 103894594) is methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2ncc[nH]2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PGGOPHCDQYACPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S2/c1-14-6(13)4-5(9)12-8(15-4)16-7-10-2-3-11-7/h2-3H,1H3,(H,10,11).
What are the key properties of methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 103894594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).