ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate

C28H37N3O4S — CID 23327144

IUPACethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate
SMILESCCOC(=O)/N=c1\sc2cc(NC(C)=O)c(OCCC(C)CC(C)(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C28H37N3O4S/c1-7-34-27(33)30-26-31(18-21-11-9-8-10-12-21)23-16-24(22(29-20(3)32)15-25(23)36-26)35-14-13-19(2)17-28(4,5)6/h8-12,15-16,19H,7,13-14,17-18H2,1-6H3,(H,29,32)/b30-26-
InChIKeyWFRAWCOWFNJRIK-BXVZCJGGSA-N
MW511.69 g/mol
LogP6.61
Rot. Bonds9

About ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate

ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate (PubChem CID 23327144) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate
PubChem CID23327144
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC Nameethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate
SMILESCCOC(=O)/N=c1\sc2cc(NC(C)=O)c(OCCC(C)CC(C)(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C28H37N3O4S/c1-7-34-27(33)30-26-31(18-21-11-9-8-10-12-21)23-16-24(22(29-20(3)32)15-25(23)36-26)35-14-13-19(2)17-28(4,5)6/h8-12,15-16,19H,7,13-14,17-18H2,1-6H3,(H,29,32)/b30-26-
InChIKeyWFRAWCOWFNJRIK-BXVZCJGGSA-N
XLogP6.61
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate with MolForge

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Related Compounds

N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide
CID 21022268
N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 10460384
N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide
CID 21022266
N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide
CID 10456287
ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3584264
ethyl N-[3-benzyl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]carbamate
CID 172775273
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
4-benzyl-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039431
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
2-(3,5,5-trimethylhexoxy)terephthalic acid
CID 141040591
ethyl N-(1-benzylquinolin-2-ylidene)carbamate
CID 20981932

Frequently Asked Questions

What is the IUPAC name of ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate?
The IUPAC name of ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate (CID 23327144) is ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate.
What is the SMILES notation for ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate?
The canonical SMILES for ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate is CCOC(=O)/N=c1\sc2cc(NC(C)=O)c(OCCC(C)CC(C)(C)C)cc2n1Cc1ccccc1.
What is the InChIKey of ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate?
The InChIKey is WFRAWCOWFNJRIK-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-7-34-27(33)30-26-31(18-21-11-9-8-10-12-21)23-16-24(22(29-20(3)32)15-25(23)36-26)35-14-13-19(2)17-28(4,5)6/h8-12,15-16,19H,7,13-14,17-18H2,1-6H3,(H,29,32)/b30-26-.
What are the key properties of ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate?
ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate has a molecular weight of 511.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate is sourced from PubChem (CID 23327144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).