methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate

C13H11Cl2FN2O2S — CID 133431019

IUPACmethyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2ccc(Cl)c(F)c2)nc1Cl
InChIInChI=1S/C13H11Cl2FN2O2S/c1-18(6-7-3-4-8(14)9(16)5-7)13-17-11(15)10(21-13)12(19)20-2/h3-5H,6H2,1-2H3
InChIKeyDVQKSCAWQLIDMJ-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.01
Rot. Bonds4

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

methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 133431019) has the molecular formula C13H11Cl2FN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
PubChem CID133431019
Molecular FormulaC13H11Cl2FN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.99
IUPAC Namemethyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2ccc(Cl)c(F)c2)nc1Cl
InChIInChI=1S/C13H11Cl2FN2O2S/c1-18(6-7-3-4-8(14)9(16)5-7)13-17-11(15)10(21-13)12(19)20-2/h3-5H,6H2,1-2H3
InChIKeyDVQKSCAWQLIDMJ-UHFFFAOYSA-N
XLogP4.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62003650
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570354
methyl 4-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1,3-thiazole-5-carboxylate
CID 47376983
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
methyl 4-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]-1,3-thiazole-5-carboxylate
CID 80707719
methyl 4-chloro-2-(4-cyano-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62982034
4-chloro-2-[(2-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979407
N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133431092
methyl 4-chloro-2-[methyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 60843891
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431128

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate (CID 133431019) is methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)Cc2ccc(Cl)c(F)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is DVQKSCAWQLIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O2S/c1-18(6-7-3-4-8(14)9(16)5-7)13-17-11(15)10(21-13)12(19)20-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 349.21 g/mol, XLogP of 4.01, 4 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-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133431019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).