methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate

C10H6Cl2N2O2S2 — CID 135317812

IUPACmethyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C10H6Cl2N2O2S2/c1-16-9(15)7-4-14-10(17-7)18-8-5(11)2-13-3-6(8)12/h2-4H,1H3
InChIKeyJFXBUUWDMCWLAL-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.78
Rot. Bonds3

About methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate

methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate (PubChem CID 135317812) has the molecular formula C10H6Cl2N2O2S2 and a molecular weight of 321.21 g/mol. Its IUPAC name is methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate
PubChem CID135317812
Molecular FormulaC10H6Cl2N2O2S2
Molecular Weight321.21 g/mol
Exact Mass319.92
IUPAC Namemethyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C10H6Cl2N2O2S2/c1-16-9(15)7-4-14-10(17-7)18-8-5(11)2-13-3-6(8)12/h2-4H,1H3
InChIKeyJFXBUUWDMCWLAL-UHFFFAOYSA-N
XLogP3.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate (CID 135317812) is methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Sc2c(Cl)cncc2Cl)s1.
What is the InChIKey of methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate?
The InChIKey is JFXBUUWDMCWLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2S2/c1-16-9(15)7-4-14-10(17-7)18-8-5(11)2-13-3-6(8)12/h2-4H,1H3.
What are the key properties of methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate has a molecular weight of 321.21 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichloro-4-pyridinyl)sulfanyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135317812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).