ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate

C17H21ClN2O3S — CID 8612644

IUPACethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
SMILESCCCCC(=O)/N=c1\sc2cc(Cl)ccc2n1CCC(=O)OCC
InChIInChI=1S/C17H21ClN2O3S/c1-3-5-6-15(21)19-17-20(10-9-16(22)23-4-2)13-8-7-12(18)11-14(13)24-17/h7-8,11H,3-6,9-10H2,1-2H3/b19-17-
InChIKeyNXXVOZAQCVSDCE-ZPHPHTNESA-N
MW368.89 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate

ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate (PubChem CID 8612644) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
PubChem CID8612644
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Nameethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
SMILESCCCCC(=O)/N=c1\sc2cc(Cl)ccc2n1CCC(=O)OCC
InChIInChI=1S/C17H21ClN2O3S/c1-3-5-6-15(21)19-17-20(10-9-16(22)23-4-2)13-8-7-12(18)11-14(13)24-17/h7-8,11H,3-6,9-10H2,1-2H3/b19-17-
InChIKeyNXXVOZAQCVSDCE-ZPHPHTNESA-N
XLogP3.93
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
ethyl 3-[6-fluoro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612800
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3594809
ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8611914
ethyl 3-[2-[3-(4-chlorophenyl)sulfonylpropanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979228
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate (CID 8612644) is ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate is CCCCC(=O)/N=c1\sc2cc(Cl)ccc2n1CCC(=O)OCC.
What is the InChIKey of ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is NXXVOZAQCVSDCE-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-3-5-6-15(21)19-17-20(10-9-16(22)23-4-2)13-8-7-12(18)11-14(13)24-17/h7-8,11H,3-6,9-10H2,1-2H3/b19-17-.
What are the key properties of ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate?
ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 368.89 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 8612644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).