3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate

C18H15N2O4S- — CID 4224537

IUPAC3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOc1ccc(-c2csc(Nc3cccc(C(=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C18H16N2O4S/c1-23-15-7-6-11(9-16(15)24-2)14-10-25-18(20-14)19-13-5-3-4-12(8-13)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyKTJYQBAKTQNGMV-UHFFFAOYSA-M
MW355.40 g/mol
LogP2.93
Rot. Bonds6

About 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate

3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 4224537) has the molecular formula C18H15N2O4S- and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Name3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID4224537
Molecular FormulaC18H15N2O4S-
Molecular Weight355.40 g/mol
Exact Mass355.08
IUPAC Name3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOc1ccc(-c2csc(Nc3cccc(C(=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C18H16N2O4S/c1-23-15-7-6-11(9-16(15)24-2)14-10-25-18(20-14)19-13-5-3-4-12(8-13)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyKTJYQBAKTQNGMV-UHFFFAOYSA-M
XLogP2.93
TPSA83.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2877323
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565354
1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
N-[3-[[4-(3,4-diethoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565401
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 43405521

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate (CID 4224537) is 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate is COc1ccc(-c2csc(Nc3cccc(C(=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is KTJYQBAKTQNGMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O4S/c1-23-15-7-6-11(9-16(15)24-2)14-10-25-18(20-14)19-13-5-3-4-12(8-13)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate?
3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 4224537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).