2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate

C21H29N3O3S — CID 3113828

IUPAC2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C21H29N3O3S/c1-3-24(4-2)12-13-27-20(26)16-10-11-17-18(14-16)28-21(22-17)23-19(25)15-8-6-5-7-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,23,25)
InChIKeyZFDCJPYUWLOPGQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.31
Rot. Bonds8

About 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate

2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 3113828) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID3113828
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C21H29N3O3S/c1-3-24(4-2)12-13-27-20(26)16-10-11-17-18(14-16)28-21(22-17)23-19(25)15-8-6-5-7-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,23,25)
InChIKeyZFDCJPYUWLOPGQ-UHFFFAOYSA-N
XLogP4.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
N-(5-Amino-6-methyl-benzothiazol-2-yl)-terephthalamic acid methyl ester
CID 741247
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
2-(((2-Amino-6-benzothiazolyl)carbonyl)amino)ethyl cyclohexanecarboxylate
CID 3160408
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate (CID 3113828) is 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate is CCN(CC)CCOC(=O)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZFDCJPYUWLOPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-3-24(4-2)12-13-27-20(26)16-10-11-17-18(14-16)28-21(22-17)23-19(25)15-8-6-5-7-9-15/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate?
2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3113828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).