2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol

C18H30N4OS2 — CID 91612245

IUPAC2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol
SMILESCCN(C)S1(N(C)CC)C(CC(O)C2CSCN2)=Nc2ccccc21
InChIInChI=1S/C18H30N4OS2/c1-5-21(3)25(22(4)6-2)17-10-8-7-9-14(17)20-18(25)11-16(23)15-12-24-13-19-15/h7-10,15-16,19,23H,5-6,11-13H2,1-4H3
InChIKeyNSZNXESTOCHMFH-UHFFFAOYSA-N
MW382.60 g/mol
LogP3.04
Rot. Bonds7

About 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol

2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol (PubChem CID 91612245) has the molecular formula C18H30N4OS2 and a molecular weight of 382.60 g/mol. Its IUPAC name is 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol.

Molecular Properties

Compound Name2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol
PubChem CID91612245
Molecular FormulaC18H30N4OS2
Molecular Weight382.60 g/mol
Exact Mass382.19
IUPAC Name2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol
SMILESCCN(C)S1(N(C)CC)C(CC(O)C2CSCN2)=Nc2ccccc21
InChIInChI=1S/C18H30N4OS2/c1-5-21(3)25(22(4)6-2)17-10-8-7-9-14(17)20-18(25)11-16(23)15-12-24-13-19-15/h7-10,15-16,19,23H,5-6,11-13H2,1-4H3
InChIKeyNSZNXESTOCHMFH-UHFFFAOYSA-N
XLogP3.04
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol?
The IUPAC name of 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol (CID 91612245) is 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol.
What is the SMILES notation for 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol?
The canonical SMILES for 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol is CCN(C)S1(N(C)CC)C(CC(O)C2CSCN2)=Nc2ccccc21.
What is the InChIKey of 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol?
The InChIKey is NSZNXESTOCHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS2/c1-5-21(3)25(22(4)6-2)17-10-8-7-9-14(17)20-18(25)11-16(23)15-12-24-13-19-15/h7-10,15-16,19,23H,5-6,11-13H2,1-4H3.
What are the key properties of 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol?
2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol has a molecular weight of 382.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis[ethyl(methyl)amino]-1,3-benzothiazol-2-yl]-1-(1,3-thiazolidin-4-yl)ethanol is sourced from PubChem (CID 91612245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).