ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C24H30N2O3S — CID 43980241

IUPACethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H30N2O3S/c1-4-29-21(27)13-26-19-5-14(2)15(3)6-20(19)30-23(26)25-22(28)24-10-16-7-17(11-24)9-18(8-16)12-24/h5-6,16-18H,4,7-13H2,1-3H3/b25-23+
InChIKeyRRLTWTJIIASKTH-WJTDDFOZSA-N
MW426.58 g/mol
LogP4.53
Rot. Bonds4

About ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980241) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43980241
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H30N2O3S/c1-4-29-21(27)13-26-19-5-14(2)15(3)6-20(19)30-23(26)25-22(28)24-10-16-7-17(11-24)9-18(8-16)12-24/h5-6,16-18H,4,7-13H2,1-3H3/b25-23+
InChIKeyRRLTWTJIIASKTH-WJTDDFOZSA-N
XLogP4.53
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7525017
ethyl 2-[2-(4-tert-butylbenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980021
methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43939598
ethyl 2-[2-(2,6-difluorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102509
ethyl 2-[5,6-dimethyl-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74746923
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
ethyl 2-[5,6-dimethyl-2-(pyrazine-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43980437
ethyl 2-[2-(3-methoxybenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697718
ethyl 2-[2-[2-(4-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980252
ethyl 2-[2-[2-(4-chlorophenyl)sulfanylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102535
ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508620
ethyl 2-[2-(3-methoxy-1-methylpyrazole-4-carbonyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43980241) is ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RRLTWTJIIASKTH-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-4-29-21(27)13-26-19-5-14(2)15(3)6-20(19)30-23(26)25-22(28)24-10-16-7-17(11-24)9-18(8-16)12-24/h5-6,16-18H,4,7-13H2,1-3H3/b25-23+.
What are the key properties of ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 426.58 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).