4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine

C16H24N2O3S — CID 96710391

IUPAC4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCNc1nc2c(OCC)c(OCC)c(OCC)cc2s1
InChIInChI=1S/C16H24N2O3S/c1-5-9-17-16-18-13-12(22-16)10-11(19-6-2)14(20-7-3)15(13)21-8-4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyDEAYAQDNYSVBKW-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.31
Rot. Bonds9

About 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine

4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine (PubChem CID 96710391) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine
PubChem CID96710391
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCNc1nc2c(OCC)c(OCC)c(OCC)cc2s1
InChIInChI=1S/C16H24N2O3S/c1-5-9-17-16-18-13-12(22-16)10-11(19-6-2)14(20-7-3)15(13)21-8-4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyDEAYAQDNYSVBKW-UHFFFAOYSA-N
XLogP4.31
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethoxy-N-propyl-[1,3]thiazolo[4,5-f]quinolin-2-amine
CID 96710401
6-bromo-4-ethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549346
4-bromo-6-ethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549380
6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine
CID 82549350
5-ethoxy-N-methyl-[1,3]thiazolo[4,5-f]quinolin-2-amine
CID 96710399
6-chloro-4,7-dimethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549360
6-ethoxy-N-ethyl-4-methyl-1,3-benzothiazol-2-amine
CID 82548822
N-benzyl-4,6-diethoxy-1,3-benzothiazol-2-amine
CID 82549644
5,7-dichloro-4-methoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82548640
5-methoxy-N-(2-methoxyethyl)benzo[e][1,3]benzothiazol-2-amine
CID 82548972
5-(2-ethoxyphenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812124
4,7-dimethyl-6-propan-2-yloxy-N-propyl-1,3-benzothiazol-2-amine
CID 82548668

Frequently Asked Questions

What is the IUPAC name of 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine?
The IUPAC name of 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine (CID 96710391) is 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine is CCCNc1nc2c(OCC)c(OCC)c(OCC)cc2s1.
What is the InChIKey of 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine?
The InChIKey is DEAYAQDNYSVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-5-9-17-16-18-13-12(22-16)10-11(19-6-2)14(20-7-3)15(13)21-8-4/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine?
4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine has a molecular weight of 324.45 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 96710391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).