methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate

C14H13Cl2NO2S — CID 141390036

IUPACmethyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)nsc1C(C)C
InChIInChI=1S/C14H13Cl2NO2S/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
InChIKeyNBDMJRUULGZBKV-UHFFFAOYSA-N
MW330.24 g/mol
LogP5.03
Rot. Bonds3

About methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate (PubChem CID 141390036) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate
PubChem CID141390036
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)nsc1C(C)C
InChIInChI=1S/C14H13Cl2NO2S/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
InChIKeyNBDMJRUULGZBKV-UHFFFAOYSA-N
XLogP5.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-thiazole-4-carboxylate
CID 141390009
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 22176607
dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methyl 3-(3-chloro-2-pyridinyl)-4-iodo-1,2-thiazole-5-carboxylate
CID 171095803
methyl 4-amino-3-(3-chloro-2-pyridinyl)-1,2-thiazole-5-carboxylate
CID 171096034
(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;methane;methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate;methyl 4-methyl-3-oxopentanoate
CID 172947391
N-[4-(2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl]-2-methylpropanamide
CID 15023188
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
CID 108783853

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate (CID 141390036) is methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)nsc1C(C)C.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate?
The InChIKey is NBDMJRUULGZBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3.
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate has a molecular weight of 330.24 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 141390036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).