ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C23H25N3O5S2 — CID 3445161

IUPACethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2ccccc21
InChIInChI=1S/C23H25N3O5S2/c1-2-31-21(27)16-26-19-8-4-5-9-20(19)32-23(26)24-22(28)17-10-12-18(13-11-17)33(29,30)25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-16H2,1H3/b24-23-
InChIKeyBYDHXFUFYRFVNO-VHXPQNKSSA-N
MW487.60 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3445161) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3445161
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Nameethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2ccccc21
InChIInChI=1S/C23H25N3O5S2/c1-2-31-21(27)16-26-19-8-4-5-9-20(19)32-23(26)24-22(28)17-10-12-18(13-11-17)33(29,30)25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-16H2,1H3/b24-23-
InChIKeyBYDHXFUFYRFVNO-VHXPQNKSSA-N
XLogP3.18
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4574668
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4151119
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 3389189
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
ethyl 4-[4-[[6-bromo-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4078637
methyl 2-[2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4610326
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851576
methyl 2-[6-methoxy-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4147796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3445161) is ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BYDHXFUFYRFVNO-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-2-31-21(27)16-26-19-8-4-5-9-20(19)32-23(26)24-22(28)17-10-12-18(13-11-17)33(29,30)25-14-6-3-7-15-25/h4-5,8-13H,2-3,6-7,14-16H2,1H3/b24-23-.
What are the key properties of ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 487.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3445161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).