methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate

C13H13ClN2O2S — CID 79073332

IUPACmethyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(N(C)C)cc2)nc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-16(2)9-6-4-8(5-7-9)12-15-11(14)10(19-12)13(17)18-3/h4-7H,1-3H3
InChIKeyKSBPPVBOTIVCKB-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.32
Rot. Bonds3

About methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 79073332) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID79073332
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(N(C)C)cc2)nc1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-16(2)9-6-4-8(5-7-9)12-15-11(14)10(19-12)13(17)18-3/h4-7H,1-3H3
InChIKeyKSBPPVBOTIVCKB-UHFFFAOYSA-N
XLogP3.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
methyl 4-chloro-2-(4-cyclopropyloxyphenyl)-1,3-thiazole-5-carboxylate
CID 114520266
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
methyl 4-chloro-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62003650
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360581
methyl 4-chloro-2-(3-cyanophenyl)-1,3-thiazole-5-carboxylate
CID 79073335
1-[2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 9173873
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
CID 136678166
methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62982034
methyl 2-(4-chlorophenyl)-4-(dibromomethyl)-1,3-thiazole-5-carboxylate
CID 24951029
methyl 4-chloro-2-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carboxylate
CID 79079553

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate (CID 79073332) is methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(N(C)C)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is KSBPPVBOTIVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16(2)9-6-4-8(5-7-9)12-15-11(14)10(19-12)13(17)18-3/h4-7H,1-3H3.
What are the key properties of methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79073332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).