ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate

C25H30N2O3S — CID 22558731

IUPACethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate
SMILES[H]/N=c1\sc2cc(-c3cc(CCC(=O)OCC)ccc3OCC3CCCC3)ccc2n1C
InChIInChI=1S/C25H30N2O3S/c1-3-29-24(28)13-9-17-8-12-22(30-16-18-6-4-5-7-18)20(14-17)19-10-11-21-23(15-19)31-25(26)27(21)2/h8,10-12,14-15,18,26H,3-7,9,13,16H2,1-2H3/b26-25-
InChIKeyDSPRRASFMLVUBZ-QPLCGJKRSA-N
MW438.59 g/mol
LogP5.45
Rot. Bonds8

About ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate

ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate (PubChem CID 22558731) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate
PubChem CID22558731
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Nameethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate
SMILES[H]/N=c1\sc2cc(-c3cc(CCC(=O)OCC)ccc3OCC3CCCC3)ccc2n1C
InChIInChI=1S/C25H30N2O3S/c1-3-29-24(28)13-9-17-8-12-22(30-16-18-6-4-5-7-18)20(14-17)19-10-11-21-23(15-19)31-25(26)27(21)2/h8,10-12,14-15,18,26H,3-7,9,13,16H2,1-2H3/b26-25-
InChIKeyDSPRRASFMLVUBZ-QPLCGJKRSA-N
XLogP5.45
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22559143
5-[5-(2-carboxyethyl)-2-(cyclopentylmethoxy)phenyl]-1,2-dimethylindole-3-carboxylic acid
CID 142701721
methyl 3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]propanoate
CID 22559030
6-[5-(2-carboxyethyl)-2-(cyclohexylmethoxy)phenyl]naphthalene-2-carboxylic acid
CID 22558817
methyl 3-[3-[6-(2-chloroethoxycarbonylamino)naphthalen-2-yl]-4-(cyclopentylmethoxy)phenyl]propanoate
CID 22558618
3-[4-(cyclopentylmethoxy)-3-(1H-indazol-5-yl)phenyl]propanoic acid
CID 22558968
ethyl 3-[4-(cyclohexylmethoxy)-3-phenylphenyl]prop-2-enoate
CID 142646014
ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
CID 11723416
2-[3-(1,3-benzothiazol-6-yl)-4-(cyclopentylmethoxy)phenyl]propanoic acid
CID 22558687
3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
CID 68826528
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
ethyl 3-cyano-5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pentanoate
CID 169091022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate (CID 22558731) is ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate is [H]/N=c1\sc2cc(-c3cc(CCC(=O)OCC)ccc3OCC3CCCC3)ccc2n1C.
What is the InChIKey of ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate?
The InChIKey is DSPRRASFMLVUBZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-3-29-24(28)13-9-17-8-12-22(30-16-18-6-4-5-7-18)20(14-17)19-10-11-21-23(15-19)31-25(26)27(21)2/h8,10-12,14-15,18,26H,3-7,9,13,16H2,1-2H3/b26-25-.
What are the key properties of ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate?
ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate has a molecular weight of 438.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate is sourced from PubChem (CID 22558731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).