[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate

C24H31N3O4S2 — CID 16873970

IUPAC[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N(CC)CC)sc3c2)cc1
InChIInChI=1S/C24H31N3O4S2/c1-5-15-27(16-6-2)33(29,30)20-12-9-18(10-13-20)23(28)31-19-11-14-21-22(17-19)32-24(25-21)26(7-3)8-4/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyIWDRNFAMRPBWDI-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.17
Rot. Bonds11

About [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate

[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate (PubChem CID 16873970) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
PubChem CID16873970
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC Name[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N(CC)CC)sc3c2)cc1
InChIInChI=1S/C24H31N3O4S2/c1-5-15-27(16-6-2)33(29,30)20-12-9-18(10-13-20)23(28)31-19-11-14-21-22(17-19)32-24(25-21)26(7-3)8-4/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyIWDRNFAMRPBWDI-UHFFFAOYSA-N
XLogP5.17
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946055
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945772
4-[bis(2-methoxyethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925183
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
4-(dipropylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998972
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941727
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[bis(prop-2-enyl)sulfamoyl]benzoate
CID 16874070
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dipropylsulfamoyl)benzamide;hydrochloride
CID 44929891
4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987937
4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946110
N-benzyl-4-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110277

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate (CID 16873970) is [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3nc(N(CC)CC)sc3c2)cc1.
What is the InChIKey of [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate?
The InChIKey is IWDRNFAMRPBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-5-15-27(16-6-2)33(29,30)20-12-9-18(10-13-20)23(28)31-19-11-14-21-22(17-19)32-24(25-21)26(7-3)8-4/h9-14,17H,5-8,15-16H2,1-4H3.
What are the key properties of [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate?
[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate has a molecular weight of 489.66 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 16873970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).