2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole

C24H21NOS2 — CID 72703281

IUPAC2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole
SMILESC(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2s1
InChIInChI=1S/C24H21NOS2/c1-2-9-20(10-3-1)18-26-21-15-13-19(14-16-21)8-6-7-17-27-24-25-22-11-4-5-12-23(22)28-24/h1-6,8-16H,7,17-18H2/b8-6+
InChIKeyBOCYCBTYVDQSSL-SOFGYWHQSA-N
MW403.57 g/mol
LogP7.07
Rot. Bonds8

About 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole

2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole (PubChem CID 72703281) has the molecular formula C24H21NOS2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole
PubChem CID72703281
Molecular FormulaC24H21NOS2
Molecular Weight403.57 g/mol
Exact Mass403.11
IUPAC Name2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole
SMILESC(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2s1
InChIInChI=1S/C24H21NOS2/c1-2-9-20(10-3-1)18-26-21-15-13-19(14-16-21)8-6-7-17-27-24-25-22-11-4-5-12-23(22)28-24/h1-6,8-16H,7,17-18H2/b8-6+
InChIKeyBOCYCBTYVDQSSL-SOFGYWHQSA-N
XLogP7.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(Phenoxymethyl)-1,3-benzothiazole
CID 700590
2-(2-Methoxyphenyl)benzothiazole
CID 95764
3-(2-Benzothiazolyl)coumarin
CID 395989
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
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole (CID 72703281) is 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole is C(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2s1.
What is the InChIKey of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole?
The InChIKey is BOCYCBTYVDQSSL-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H21NOS2/c1-2-9-20(10-3-1)18-26-21-15-13-19(14-16-21)8-6-7-17-27-24-25-22-11-4-5-12-23(22)28-24/h1-6,8-16H,7,17-18H2/b8-6+.
What are the key properties of 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole?
2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole has a molecular weight of 403.57 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-phenylmethoxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 72703281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).