ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate

C15H18N2O4S — CID 14700276

IUPACethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc2c(C)c(C)c(O)c(C)c2s1
InChIInChI=1S/C15H18N2O4S/c1-5-21-11(19)6-10(18)16-15-17-12-7(2)8(3)13(20)9(4)14(12)22-15/h20H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyGWTPUYUSMPHHCK-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.82
Rot. Bonds4

About ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate

ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate (PubChem CID 14700276) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
PubChem CID14700276
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1nc2c(C)c(C)c(O)c(C)c2s1
InChIInChI=1S/C15H18N2O4S/c1-5-21-11(19)6-10(18)16-15-17-12-7(2)8(3)13(20)9(4)14(12)22-15/h20H,5-6H2,1-4H3,(H,16,17,18)
InChIKeyGWTPUYUSMPHHCK-UHFFFAOYSA-N
XLogP2.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate
CID 14700280
N-(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 14700264
ethyl 3-[(5-chloro-1,3,4-thiadiazol-2-yl)amino]-3-oxopropanoate
CID 156888790
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 3-oxo-3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 666246
ethyl 3-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]-3-oxopropanoate
CID 58801591
N-(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 14700265
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
ethyl 3-[(3-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 115138478
2-(4-methoxyanilino)-4,5,7-trimethyl-1,3-benzothiazol-6-ol
CID 14700312
4-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 14700316
ethyl 3-[[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropanoate
CID 164907004

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate (CID 14700276) is ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1nc2c(C)c(C)c(O)c(C)c2s1.
What is the InChIKey of ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate?
The InChIKey is GWTPUYUSMPHHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-5-21-11(19)6-10(18)16-15-17-12-7(2)8(3)13(20)9(4)14(12)22-15/h20H,5-6H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate?
ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate has a molecular weight of 322.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 14700276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).