ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate

C15H19N3O2S — CID 115934414

IUPACethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1nc(C(C)C)cs1
InChIInChI=1S/C15H19N3O2S/c1-4-20-14(19)10-6-5-7-11(16)13(10)18-15-17-12(8-21-15)9(2)3/h5-9H,4,16H2,1-3H3,(H,17,18)
InChIKeyWRBKDGAPECLTCW-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.77
Rot. Bonds5

About ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate

ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 115934414) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID115934414
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Nameethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1nc(C(C)C)cs1
InChIInChI=1S/C15H19N3O2S/c1-4-20-14(19)10-6-5-7-11(16)13(10)18-15-17-12(8-21-15)9(2)3/h5-9H,4,16H2,1-3H3,(H,17,18)
InChIKeyWRBKDGAPECLTCW-UHFFFAOYSA-N
XLogP3.77
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.77
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

ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
CID 115934370
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
2,3-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 37019052
2-amino-3-fluoro-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 62661911

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate (CID 115934414) is ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate is CCOC(=O)c1cccc(N)c1Nc1nc(C(C)C)cs1.
What is the InChIKey of ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is WRBKDGAPECLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-20-14(19)10-6-5-7-11(16)13(10)18-15-17-12(8-21-15)9(2)3/h5-9H,4,16H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate?
ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 305.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 115934414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).