2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid

C17H16N4O4S2 — CID 59735803

IUPAC2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1ncsc1CCOc1cc(N)cc(C(=O)Nc2ncc(C(=O)O)s2)c1
InChIInChI=1S/C17H16N4O4S2/c1-9-13(26-8-20-9)2-3-25-12-5-10(4-11(18)6-12)15(22)21-17-19-7-14(27-17)16(23)24/h4-8H,2-3,18H2,1H3,(H,23,24)(H,19,21,22)
InChIKeyCKRPJBJRJYLVNB-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.06
Rot. Bonds7

About 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid

2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 59735803) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID59735803
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1ncsc1CCOc1cc(N)cc(C(=O)Nc2ncc(C(=O)O)s2)c1
InChIInChI=1S/C17H16N4O4S2/c1-9-13(26-8-20-9)2-3-25-12-5-10(4-11(18)6-12)15(22)21-17-19-7-14(27-17)16(23)24/h4-8H,2-3,18H2,1H3,(H,23,24)(H,19,21,22)
InChIKeyCKRPJBJRJYLVNB-UHFFFAOYSA-N
XLogP3.06
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]but-1-enylamino]pyridine-3-carboxylic acid
CID 142197510
3-[(2-methylphenyl)methoxy]-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-N-pyrazin-2-ylbenzamide
CID 59735778
3,5-diethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 59736022
5-methyl-6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridin-3-amine
CID 62475742
3-amino-5-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 78985107
3-amino-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-5-yl)ethoxy]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 89224170
5-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-3-carbonitrile
CID 54860959
triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide
CID 167666489
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-pyridazin-6-one
CID 103240603
4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoic acid
CID 55035243
N-(5-amino-2-methylphenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]acetamide
CID 29036846
methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
CID 115935655

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid (CID 59735803) is 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid is Cc1ncsc1CCOc1cc(N)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.
What is the InChIKey of 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CKRPJBJRJYLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-9-13(26-8-20-9)2-3-25-12-5-10(4-11(18)6-12)15(22)21-17-19-7-14(27-17)16(23)24/h4-8H,2-3,18H2,1H3,(H,23,24)(H,19,21,22).
What are the key properties of 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59735803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).