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

C16H19ClN2O2S — CID 168582315

IUPACmethyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C16H19ClN2O2S/c1-16(2,3)12-6-5-10(14(20)21-4)7-13(12)18-8-11-9-19-15(17)22-11/h5-7,9,18H,8H2,1-4H3
InChIKeySGJUXCIYPYBXSU-UHFFFAOYSA-N
MW338.86 g/mol
LogP4.49
Rot. Bonds4

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

methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate (PubChem CID 168582315) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
PubChem CID168582315
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C16H19ClN2O2S/c1-16(2,3)12-6-5-10(14(20)21-4)7-13(12)18-8-11-9-19-15(17)22-11/h5-7,9,18H,8H2,1-4H3
InChIKeySGJUXCIYPYBXSU-UHFFFAOYSA-N
XLogP4.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60982784
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(2-methoxyethyl)-3-methylbenzamide
CID 168583889
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-diethyl-3-methylbenzamide
CID 168579788
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
methyl 3,4-ditert-butylbenzoate
CID 14173309

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The IUPAC name of methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate (CID 168582315) is methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate is COC(=O)c1ccc(C(C)(C)C)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
The InChIKey is SGJUXCIYPYBXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-16(2,3)12-6-5-10(14(20)21-4)7-13(12)18-8-11-9-19-15(17)22-11/h5-7,9,18H,8H2,1-4H3.
What are the key properties of methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate?
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate has a molecular weight of 338.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 168582315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).