methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C23H28N2O3S — CID 43939598

IUPACmethyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H28N2O3S/c1-13-4-14(2)20-18(5-13)25(12-19(26)28-3)22(29-20)24-21(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h4-5,15-17H,6-12H2,1-3H3/b24-22+
InChIKeyIGKVLAROZISGCZ-ZNTNEXAZSA-N
MW412.56 g/mol
LogP4.14
Rot. Bonds3

About methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939598) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43939598
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Namemethyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H28N2O3S/c1-13-4-14(2)20-18(5-13)25(12-19(26)28-3)22(29-20)24-21(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h4-5,15-17H,6-12H2,1-3H3/b24-22+
InChIKeyIGKVLAROZISGCZ-ZNTNEXAZSA-N
XLogP4.14
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980241
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832
methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204777
methyl 2-[5,7-dimethyl-2-[2-(2-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939635
methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41340651
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16848296
methyl 2-[2-(2,3-dimethoxybenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40508387
methyl 2-(5,7-dimethyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892349
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
methyl 2-[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 98150895
methyl 2-[2-(7-methoxy-1-benzofuran-2-carbonyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40888657
methyl 2-[2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41087362

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43939598) is methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2c(C)cc(C)cc21.
What is the InChIKey of methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IGKVLAROZISGCZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-13-4-14(2)20-18(5-13)25(12-19(26)28-3)22(29-20)24-21(27)23-9-15-6-16(10-23)8-17(7-15)11-23/h4-5,15-17H,6-12H2,1-3H3/b24-22+.
What are the key properties of methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 412.56 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(adamantane-1-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).