ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate

C12H13ClN2O2S — CID 54960138

IUPACethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H13ClN2O2S/c1-3-17-11(16)7(2)14-12-15-9-6-8(13)4-5-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRRYZSTPMIQNBCG-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.31
Rot. Bonds4

About ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate

ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 54960138) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID54960138
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Nameethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H13ClN2O2S/c1-3-17-11(16)7(2)14-12-15-9-6-8(13)4-5-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyRRYZSTPMIQNBCG-UHFFFAOYSA-N
XLogP3.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-octan-4-yl-1,3-benzothiazol-2-amine
CID 106027403
(2R)-N-(5-chloro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38950816
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 61478157
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43306407
ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate
CID 68524132
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
5-chloro-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-2-amine
CID 43524200
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate (CID 54960138) is ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate is CCOC(=O)C(C)Nc1nc2cc(Cl)ccc2s1.
What is the InChIKey of ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is RRYZSTPMIQNBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-3-17-11(16)7(2)14-12-15-9-6-8(13)4-5-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate?
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 284.77 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 54960138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).