2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C19H21BrN2OS2 — CID 153250916

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESC=CCN(C(=O)CSc1ccc(Br)cc1C)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H21BrN2OS2/c1-3-10-22(19-21-15-6-4-5-7-17(15)25-19)18(23)12-24-16-9-8-14(20)11-13(16)2/h3,8-9,11H,1,4-7,10,12H2,2H3
InChIKeyWTHNZUYDNDMFOT-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.40
Rot. Bonds6

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 153250916) has the molecular formula C19H21BrN2OS2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID153250916
Molecular FormulaC19H21BrN2OS2
Molecular Weight437.43 g/mol
Exact Mass436.03
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESC=CCN(C(=O)CSc1ccc(Br)cc1C)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H21BrN2OS2/c1-3-10-22(19-21-15-6-4-5-7-17(15)25-19)18(23)12-24-16-9-8-14(20)11-13(16)2/h3,8-9,11H,1,4-7,10,12H2,2H3
InChIKeyWTHNZUYDNDMFOT-UHFFFAOYSA-N
XLogP5.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 153250916) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is C=CCN(C(=O)CSc1ccc(Br)cc1C)c1nc2c(s1)CCCC2.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is WTHNZUYDNDMFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS2/c1-3-10-22(19-21-15-6-4-5-7-17(15)25-19)18(23)12-24-16-9-8-14(20)11-13(16)2/h3,8-9,11H,1,4-7,10,12H2,2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 437.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 153250916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).