2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole

C29H24N2O2S2 — CID 139219153

IUPAC2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole
SMILESC1=CC2N=C(c3ccccc3OCCCOc3ccccc3-c3nc4ccccc4s3)SC2C=C1
InChIInChI=1S/C29H24N2O2S2/c1-5-14-24(20(10-1)28-30-22-12-3-7-16-26(22)34-28)32-18-9-19-33-25-15-6-2-11-21(25)29-31-23-13-4-8-17-27(23)35-29/h1-8,10-17,22,26H,9,18-19H2
InChIKeyRONCVWWAGJECER-UHFFFAOYSA-N
MW496.66 g/mol
LogP7.17
Rot. Bonds8

About 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole

2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole (PubChem CID 139219153) has the molecular formula C29H24N2O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole
PubChem CID139219153
Molecular FormulaC29H24N2O2S2
Molecular Weight496.66 g/mol
Exact Mass496.13
IUPAC Name2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole
SMILESC1=CC2N=C(c3ccccc3OCCCOc3ccccc3-c3nc4ccccc4s3)SC2C=C1
InChIInChI=1S/C29H24N2O2S2/c1-5-14-24(20(10-1)28-30-22-12-3-7-16-26(22)34-28)32-18-9-19-33-25-15-6-2-11-21(25)29-31-23-13-4-8-17-27(23)35-29/h1-8,10-17,22,26H,9,18-19H2
InChIKeyRONCVWWAGJECER-UHFFFAOYSA-N
XLogP7.17
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11155062
1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-ol
CID 11416924
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
2-{4-[3-(Piperidin-1-yl)propoxy]phenoxy}-1,3-benzothiazole
CID 24901594
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole (CID 139219153) is 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole is C1=CC2N=C(c3ccccc3OCCCOc3ccccc3-c3nc4ccccc4s3)SC2C=C1.
What is the InChIKey of 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole?
The InChIKey is RONCVWWAGJECER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S2/c1-5-14-24(20(10-1)28-30-22-12-3-7-16-26(22)34-28)32-18-9-19-33-25-15-6-2-11-21(25)29-31-23-13-4-8-17-27(23)35-29/h1-8,10-17,22,26H,9,18-19H2.
What are the key properties of 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole?
2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole has a molecular weight of 496.66 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139219153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).