ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C22H17ClN2O3S — CID 41204310

IUPACethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cccc(Cl)c21
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-19(26)13-25-20-17(23)11-6-12-18(20)29-22(25)24-21(27)16-10-5-8-14-7-3-4-9-15(14)16/h3-12H,2,13H2,1H3/b24-22-
InChIKeyBCAIZYXYZLQZOY-GYHWCHFESA-N
MW424.91 g/mol
LogP4.81
Rot. Bonds4

About ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204310) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID41204310
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Nameethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cccc(Cl)c21
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-19(26)13-25-20-17(23)11-6-12-18(20)29-22(25)24-21(27)16-10-5-8-14-7-3-4-9-15(14)16/h3-12H,2,13H2,1H3/b24-22-
InChIKeyBCAIZYXYZLQZOY-GYHWCHFESA-N
XLogP4.81
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-chloro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204282
ethyl 2-[4,6-difluoro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4097194
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
ethyl 2-[4,6-dichloro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204287
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 4990819
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
ethyl 2-[4-ethoxy-2-(2-iodobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204347
ethyl 2-[2-(2-bromobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41203742
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 41204310) is ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cccc(Cl)c21.
What is the InChIKey of ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BCAIZYXYZLQZOY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-2-28-19(26)13-25-20-17(23)11-6-12-18(20)29-22(25)24-21(27)16-10-5-8-14-7-3-4-9-15(14)16/h3-12H,2,13H2,1H3/b24-22-.
What are the key properties of ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 424.91 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).