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

C25H30N4O5S2 — CID 43946914

IUPACethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(C(C)C)ccc4n3C)cc2)CC1
InChIInChI=1S/C25H30N4O5S2/c1-5-34-25(31)28-12-14-29(15-13-28)36(32,33)20-9-6-18(7-10-20)23(30)26-24-27(4)21-11-8-19(17(2)3)16-22(21)35-24/h6-11,16-17H,5,12-15H2,1-4H3/b26-24-
InChIKeyHTPWMALYJHLLNW-LCUIJRPUSA-N
MW530.67 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43946914) has the molecular formula C25H30N4O5S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43946914
Molecular FormulaC25H30N4O5S2
Molecular Weight530.67 g/mol
Exact Mass530.17
IUPAC Nameethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(C(C)C)ccc4n3C)cc2)CC1
InChIInChI=1S/C25H30N4O5S2/c1-5-34-25(31)28-12-14-29(15-13-28)36(32,33)20-9-6-18(7-10-20)23(30)26-24-27(4)21-11-8-19(17(2)3)16-22(21)35-24/h6-11,16-17H,5,12-15H2,1-4H3/b26-24-
InChIKeyHTPWMALYJHLLNW-LCUIJRPUSA-N
XLogP3.57
TPSA101.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152619
methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3441596
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235646
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
ethyl 4-[4-[(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3614886
4-(diethylsulfamoyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235533
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
4-ethoxy-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235714
ethyl 4-[4-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4995584
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43946914) is ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(C(C)C)ccc4n3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is HTPWMALYJHLLNW-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H30N4O5S2/c1-5-34-25(31)28-12-14-29(15-13-28)36(32,33)20-9-6-18(7-10-20)23(30)26-24-27(4)21-11-8-19(17(2)3)16-22(21)35-24/h6-11,16-17H,5,12-15H2,1-4H3/b26-24-.
What are the key properties of ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43946914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).