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

C26H30N4O5S2 — CID 43978283

IUPACethyl 4-[4-[(6-ethyl-3-prop-2-enyl-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(CC)ccc21
InChIInChI=1S/C26H30N4O5S2/c1-4-13-30-22-12-7-19(5-2)18-23(22)36-25(30)27-24(31)20-8-10-21(11-9-20)37(33,34)29-16-14-28(15-17-29)26(32)35-6-3/h4,7-12,18H,1,5-6,13-17H2,2-3H3/b27-25-
InChIKeyALVXJDLKSTVYPS-RFBIWTDZSA-N
MW542.68 g/mol
LogP3.66
Rot. Bonds7

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

ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43978283) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43978283
Molecular FormulaC26H30N4O5S2
Molecular Weight542.68 g/mol
Exact Mass542.17
IUPAC Nameethyl 4-[4-[(6-ethyl-3-prop-2-enyl-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(CC)ccc21
InChIInChI=1S/C26H30N4O5S2/c1-4-13-30-22-12-7-19(5-2)18-23(22)36-25(30)27-24(31)20-8-10-21(11-9-20)37(33,34)29-16-14-28(15-17-29)26(32)35-6-3/h4,7-12,18H,1,5-6,13-17H2,2-3H3/b27-25-
InChIKeyALVXJDLKSTVYPS-RFBIWTDZSA-N
XLogP3.66
TPSA101.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978278
ethyl 4-[4-[(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43979050
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3441596
ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
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-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3614886
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
ethyl 4-[4-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4995584
ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946914
4-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301
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-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43978283) is ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-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(CC)ccc21.
What is the InChIKey of ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is ALVXJDLKSTVYPS-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-4-13-30-22-12-7-19(5-2)18-23(22)36-25(30)27-24(31)20-8-10-21(11-9-20)37(33,34)29-16-14-28(15-17-29)26(32)35-6-3/h4,7-12,18H,1,5-6,13-17H2,2-3H3/b27-25-.
What are the key properties of ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43978283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).