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

C18H15ClN2O2S — CID 168581543

IUPACmethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
SMILESCOC(=O)c1cccc(NCc2cnc(Cl)s2)c1-c1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c1-23-17(22)14-8-5-9-15(16(14)12-6-3-2-4-7-12)20-10-13-11-21-18(19)24-13/h2-9,11,20H,10H2,1H3
InChIKeyFVQRHUSYXYTHLH-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.86
Rot. Bonds5

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

methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate (PubChem CID 168581543) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
PubChem CID168581543
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
SMILESCOC(=O)c1cccc(NCc2cnc(Cl)s2)c1-c1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c1-23-17(22)14-8-5-9-15(16(14)12-6-3-2-4-7-12)20-10-13-11-21-18(19)24-13/h2-9,11,20H,10H2,1H3
InChIKeyFVQRHUSYXYTHLH-UHFFFAOYSA-N
XLogP4.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methylbenzoate
CID 168582778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate?
The IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate (CID 168581543) is methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate.
What is the SMILES notation for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate?
The canonical SMILES for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate is COC(=O)c1cccc(NCc2cnc(Cl)s2)c1-c1ccccc1.
What is the InChIKey of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate?
The InChIKey is FVQRHUSYXYTHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-23-17(22)14-8-5-9-15(16(14)12-6-3-2-4-7-12)20-10-13-11-21-18(19)24-13/h2-9,11,20H,10H2,1H3.
What are the key properties of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate?
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate has a molecular weight of 358.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate is sourced from PubChem (CID 168581543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).