ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C22H24N4O5S3 — CID 4218678

IUPACethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4nc(SC)sc4c3)cc2)CC1
InChIInChI=1S/C22H24N4O5S3/c1-3-31-22(28)25-10-12-26(13-11-25)34(29,30)17-7-4-15(5-8-17)20(27)23-16-6-9-18-19(14-16)33-21(24-18)32-2/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)
InChIKeyIIHUPQBEBMEAQM-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.73
Rot. Bonds6

About ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 4218678) has the molecular formula C22H24N4O5S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID4218678
Molecular FormulaC22H24N4O5S3
Molecular Weight520.66 g/mol
Exact Mass520.09
IUPAC Nameethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4nc(SC)sc4c3)cc2)CC1
InChIInChI=1S/C22H24N4O5S3/c1-3-31-22(28)25-10-12-26(13-11-25)34(29,30)17-7-4-15(5-8-17)20(27)23-16-6-9-18-19(14-16)33-21(24-18)32-2/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)
InChIKeyIIHUPQBEBMEAQM-UHFFFAOYSA-N
XLogP3.73
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

4-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838356
4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36997181
2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2466484
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4844842
ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949735
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-methylsulfanyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44947235
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284
ethyl 4-[4-[2-(dimethylamino)ethyl-(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43958577
ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 43937098

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 4218678) is ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4nc(SC)sc4c3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is IIHUPQBEBMEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S3/c1-3-31-22(28)25-10-12-26(13-11-25)34(29,30)17-7-4-15(5-8-17)20(27)23-16-6-9-18-19(14-16)33-21(24-18)32-2/h4-9,14H,3,10-13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 520.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 4218678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).