methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate

C15H17N3O2S — CID 115545374

IUPACmethyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2nc3c(s2)CCCC3)c1N
InChIInChI=1S/C15H17N3O2S/c1-20-14(19)9-5-4-7-11(13(9)16)18-15-17-10-6-2-3-8-12(10)21-15/h4-5,7H,2-3,6,8,16H2,1H3,(H,17,18)
InChIKeyJHZGFNHCUAKVQU-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate

methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate (PubChem CID 115545374) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate
PubChem CID115545374
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2nc3c(s2)CCCC3)c1N
InChIInChI=1S/C15H17N3O2S/c1-20-14(19)9-5-4-7-11(13(9)16)18-15-17-10-6-2-3-8-12(10)21-15/h4-5,7H,2-3,6,8,16H2,1H3,(H,17,18)
InChIKeyJHZGFNHCUAKVQU-UHFFFAOYSA-N
XLogP3.13
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzamide
CID 115545359
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 115930466
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide
CID 114882155
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate (CID 115545374) is methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate is COC(=O)c1cccc(Nc2nc3c(s2)CCCC3)c1N.
What is the InChIKey of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate?
The InChIKey is JHZGFNHCUAKVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-14(19)9-5-4-7-11(13(9)16)18-15-17-10-6-2-3-8-12(10)21-15/h4-5,7H,2-3,6,8,16H2,1H3,(H,17,18).
What are the key properties of methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate?
methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate has a molecular weight of 303.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate is sourced from PubChem (CID 115545374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).