methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate

C12H10Cl2N2O2S — CID 107123927

IUPACmethyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1ncc(Cl)s1
InChIInChI=1S/C12H10Cl2N2O2S/c1-18-12(17)8-3-2-7(13)4-9(8)15-6-11-16-5-10(14)19-11/h2-5,15H,6H2,1H3
InChIKeyUDJHFZKBTTWRMX-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.85
Rot. Bonds4

About methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate

methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate (PubChem CID 107123927) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
PubChem CID107123927
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Namemethyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1ncc(Cl)s1
InChIInChI=1S/C12H10Cl2N2O2S/c1-18-12(17)8-3-2-7(13)4-9(8)15-6-11-16-5-10(14)19-11/h2-5,15H,6H2,1H3
InChIKeyUDJHFZKBTTWRMX-UHFFFAOYSA-N
XLogP3.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate
CID 104921633
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
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methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
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methyl 4-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
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methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
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methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43780351
methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
CID 66400303
methyl 2-acetamido-4-chlorobenzoate
CID 2800203

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate (CID 107123927) is methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate is COC(=O)c1ccc(Cl)cc1NCc1ncc(Cl)s1.
What is the InChIKey of methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate?
The InChIKey is UDJHFZKBTTWRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c1-18-12(17)8-3-2-7(13)4-9(8)15-6-11-16-5-10(14)19-11/h2-5,15H,6H2,1H3.
What are the key properties of methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate?
methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate has a molecular weight of 317.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate is sourced from PubChem (CID 107123927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).