methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate

C20H19N3O3S — CID 145489314

IUPACmethyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1ccc(C(=O)Nc2nc(C)cs2)cc1
InChIInChI=1S/C20H19N3O3S/c1-13-12-27-20(22-13)23-18(24)15-9-7-14(8-10-15)11-21-17-6-4-3-5-16(17)19(25)26-2/h3-10,12,21H,11H2,1-2H3,(H,22,23,24)
InChIKeyTZPVKYRYMPBIAR-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.10
Rot. Bonds6

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

methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate (PubChem CID 145489314) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate
PubChem CID145489314
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namemethyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1ccc(C(=O)Nc2nc(C)cs2)cc1
InChIInChI=1S/C20H19N3O3S/c1-13-12-27-20(22-13)23-18(24)15-9-7-14(8-10-15)11-21-17-6-4-3-5-16(17)19(25)26-2/h3-10,12,21H,11H2,1-2H3,(H,22,23,24)
InChIKeyTZPVKYRYMPBIAR-UHFFFAOYSA-N
XLogP4.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate?
The IUPAC name of methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate (CID 145489314) is methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate is COC(=O)c1ccccc1NCc1ccc(C(=O)Nc2nc(C)cs2)cc1.
What is the InChIKey of methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate?
The InChIKey is TZPVKYRYMPBIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-12-27-20(22-13)23-18(24)15-9-7-14(8-10-15)11-21-17-6-4-3-5-16(17)19(25)26-2/h3-10,12,21H,11H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate?
methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methylamino]benzoate is sourced from PubChem (CID 145489314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).