1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol

C18H16BrNOS — CID 175437301

IUPAC1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol
SMILESC=CCCC(O)(c1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H16BrNOS/c1-2-3-12-18(21,13-8-10-14(19)11-9-13)17-20-15-6-4-5-7-16(15)22-17/h2,4-11,21H,1,3,12H2
InChIKeyQTIYSVWYXHPAQV-UHFFFAOYSA-N
MW374.30 g/mol
LogP5.26
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol

1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol (PubChem CID 175437301) has the molecular formula C18H16BrNOS and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol
PubChem CID175437301
Molecular FormulaC18H16BrNOS
Molecular Weight374.30 g/mol
Exact Mass373.01
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol
SMILESC=CCCC(O)(c1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H16BrNOS/c1-2-3-12-18(21,13-8-10-14(19)11-9-13)17-20-15-6-4-5-7-16(15)22-17/h2,4-11,21H,1,3,12H2
InChIKeyQTIYSVWYXHPAQV-UHFFFAOYSA-N
XLogP5.26
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-(1,3-thiazol-2-yl)pent-4-en-1-ol
CID 146994174
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
CID 132838792
(3R)-3-(1,3-benzothiazol-2-yl)-N-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxybutanamide
CID 29371128
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol (CID 175437301) is 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol is C=CCCC(O)(c1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol?
The InChIKey is QTIYSVWYXHPAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNOS/c1-2-3-12-18(21,13-8-10-14(19)11-9-13)17-20-15-6-4-5-7-16(15)22-17/h2,4-11,21H,1,3,12H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol?
1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol has a molecular weight of 374.30 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol is sourced from PubChem (CID 175437301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).