methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate

C18H13Cl2NO2S — CID 58127735

IUPACmethyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nc(-c3cccc(Cl)c3Cl)cs2)cc1
InChIInChI=1S/C18H13Cl2NO2S/c1-23-18(22)12-7-5-11(6-8-12)9-16-21-15(10-24-16)13-3-2-4-14(19)17(13)20/h2-8,10H,9H2,1H3
InChIKeyATVVOZISVSNTOO-UHFFFAOYSA-N
MW378.28 g/mol
LogP5.49
Rot. Bonds4

About methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate

methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate (PubChem CID 58127735) has the molecular formula C18H13Cl2NO2S and a molecular weight of 378.28 g/mol. Its IUPAC name is methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
PubChem CID58127735
Molecular FormulaC18H13Cl2NO2S
Molecular Weight378.28 g/mol
Exact Mass377.00
IUPAC Namemethyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nc(-c3cccc(Cl)c3Cl)cs2)cc1
InChIInChI=1S/C18H13Cl2NO2S/c1-23-18(22)12-7-5-11(6-8-12)9-16-21-15(10-24-16)13-3-2-4-14(19)17(13)20/h2-8,10H,9H2,1H3
InChIKeyATVVOZISVSNTOO-UHFFFAOYSA-N
XLogP5.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
CID 58127683
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866
methyl 3-(2,3-dichlorophenyl)-1,2-oxazole-5-carboxylate
CID 920393
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
methyl 4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561375
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 61270125
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
methyl 5-[2-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate
CID 70159015
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
CID 67960992
methyl 4-[2-[[2-(2-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121023796
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate (CID 58127735) is methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2nc(-c3cccc(Cl)c3Cl)cs2)cc1.
What is the InChIKey of methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
The InChIKey is ATVVOZISVSNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S/c1-23-18(22)12-7-5-11(6-8-12)9-16-21-15(10-24-16)13-3-2-4-14(19)17(13)20/h2-8,10H,9H2,1H3.
What are the key properties of methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate?
methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate has a molecular weight of 378.28 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate is sourced from PubChem (CID 58127735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).