ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate

C16H14ClN3O4S — CID 11794132

IUPACethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIInChI=1S/C16H14ClN3O4S/c1-2-24-15(22)9-19-6-5-14(21)20(16(19)23)8-13-18-11-7-10(17)3-4-12(11)25-13/h3-7H,2,8-9H2,1H3
InChIKeyFDCJKHCNJQGLJN-UHFFFAOYSA-N
MW379.83 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate

ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 11794132) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID11794132
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Nameethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O
InChIInChI=1S/C16H14ClN3O4S/c1-2-24-15(22)9-19-6-5-14(21)20(16(19)23)8-13-18-11-7-10(17)3-4-12(11)25-13/h3-7H,2,8-9H2,1H3
InChIKeyFDCJKHCNJQGLJN-UHFFFAOYSA-N
XLogP1.88
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate 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

ethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 14221219
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
ethyl 2-(3-iodo-5-oxoimidazo[1,2-c]pyrimidin-6-yl)acetate
CID 129219773
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid
CID 139794881
2-[(5-chloro-1,3-benzothiazol-2-yl)methylsulfanyl]acetic acid
CID 104570542
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
CID 43470941
ethyl 1-(5-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472385
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate (CID 11794132) is ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate is CCOC(=O)Cn1ccc(=O)n(Cc2nc3cc(Cl)ccc3s2)c1=O.
What is the InChIKey of ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is FDCJKHCNJQGLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-2-24-15(22)9-19-6-5-14(21)20(16(19)23)8-13-18-11-7-10(17)3-4-12(11)25-13/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate?
ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 379.83 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 11794132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).