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

C19H18ClN3O3S — CID 168581674

IUPACmethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccccc2OC)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C19H18ClN3O3S/c1-25-17-6-4-3-5-15(17)23-14-8-7-12(18(24)26-2)9-16(14)21-10-13-11-22-19(20)27-13/h3-9,11,21,23H,10H2,1-2H3
InChIKeyHLNSEDYEQBYESJ-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.95
Rot. Bonds7

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

methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate (PubChem CID 168581674) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
PubChem CID168581674
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccccc2OC)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C19H18ClN3O3S/c1-25-17-6-4-3-5-15(17)23-14-8-7-12(18(24)26-2)9-16(14)21-10-13-11-22-19(20)27-13/h3-9,11,21,23H,10H2,1-2H3
InChIKeyHLNSEDYEQBYESJ-UHFFFAOYSA-N
XLogP4.95
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
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
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde
CID 168583808
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxyaniline
CID 54883557
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
CID 168583963
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate?
The IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate (CID 168581674) is methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate.
What is the SMILES notation for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate?
The canonical SMILES for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate is COC(=O)c1ccc(Nc2ccccc2OC)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate?
The InChIKey is HLNSEDYEQBYESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-25-17-6-4-3-5-15(17)23-14-8-7-12(18(24)26-2)9-16(14)21-10-13-11-22-19(20)27-13/h3-9,11,21,23H,10H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate?
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate has a molecular weight of 403.89 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate is sourced from PubChem (CID 168581674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).