ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C25H26N4O7S3 — CID 3614886

IUPACethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C25H26N4O7S3/c1-4-12-29-21-11-10-20(38(3,32)33)17-22(21)37-24(29)26-23(30)18-6-8-19(9-7-18)39(34,35)28-15-13-27(14-16-28)25(31)36-5-2/h1,6-11,17H,5,12-16H2,2-3H3/b26-24-
InChIKeyHMEPJOPHHSYJER-LCUIJRPUSA-N
MW590.71 g/mol
LogP1.94
Rot. Bonds6

About ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 3614886) has the molecular formula C25H26N4O7S3 and a molecular weight of 590.71 g/mol. Its IUPAC name is ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID3614886
Molecular FormulaC25H26N4O7S3
Molecular Weight590.71 g/mol
Exact Mass590.10
IUPAC Nameethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C25H26N4O7S3/c1-4-12-29-21-11-10-20(38(3,32)33)17-22(21)37-24(29)26-23(30)18-6-8-19(9-7-18)39(34,35)28-15-13-27(14-16-28)25(31)36-5-2/h1,6-11,17H,5,12-16H2,2-3H3/b26-24-
InChIKeyHMEPJOPHHSYJER-LCUIJRPUSA-N
XLogP1.94
TPSA135.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4995584
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3441596
ethyl 4-[4-[[6-bromo-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4078637
ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43978283
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946914
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3453290
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18572807
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4573862
ethyl 4-[4-[(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 3614886) is ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is HMEPJOPHHSYJER-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H26N4O7S3/c1-4-12-29-21-11-10-20(38(3,32)33)17-22(21)37-24(29)26-23(30)18-6-8-19(9-7-18)39(34,35)28-15-13-27(14-16-28)25(31)36-5-2/h1,6-11,17H,5,12-16H2,2-3H3/b26-24-.
What are the key properties of ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 590.71 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3614886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).