ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C24H24Cl2N4O7S2 — CID 43942122

IUPACethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)cc(Cl)c4n3CC(=O)OC)cc2)CC1
InChIInChI=1S/C24H24Cl2N4O7S2/c1-3-37-24(33)28-8-10-29(11-9-28)39(34,35)17-6-4-15(5-7-17)22(32)27-23-30(14-20(31)36-2)21-18(26)12-16(25)13-19(21)38-23/h4-7,12-13H,3,8-11,14H2,1-2H3/b27-23-
InChIKeyCAIBCEAZIVKRMG-VYIQYICTSA-N
MW615.52 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 43942122) has the molecular formula C24H24Cl2N4O7S2 and a molecular weight of 615.52 g/mol. Its IUPAC name is ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43942122
Molecular FormulaC24H24Cl2N4O7S2
Molecular Weight615.52 g/mol
Exact Mass614.05
IUPAC Nameethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)cc(Cl)c4n3CC(=O)OC)cc2)CC1
InChIInChI=1S/C24H24Cl2N4O7S2/c1-3-37-24(33)28-8-10-29(11-9-28)39(34,35)17-6-4-15(5-7-17)22(32)27-23-30(14-20(31)36-2)21-18(26)12-16(25)13-19(21)38-23/h4-7,12-13H,3,8-11,14H2,1-2H3/b27-23-
InChIKeyCAIBCEAZIVKRMG-VYIQYICTSA-N
XLogP3.39
TPSA127.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3441596
ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941629
ethyl 4-[4-[[6-bromo-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4078637
methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942008
methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941820
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43938813
4-(azepan-1-ylsulfonyl)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946147
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 43942122) is ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)cc(Cl)c4n3CC(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CAIBCEAZIVKRMG-VYIQYICTSA-N. The full InChI is InChI=1S/C24H24Cl2N4O7S2/c1-3-37-24(33)28-8-10-29(11-9-28)39(34,35)17-6-4-15(5-7-17)22(32)27-23-30(14-20(31)36-2)21-18(26)12-16(25)13-19(21)38-23/h4-7,12-13H,3,8-11,14H2,1-2H3/b27-23-.
What are the key properties of ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 615.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 43942122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).