N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide

C19H19BrN2OS — CID 43984804

IUPACN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESCCCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(Br)ccc21
InChIInChI=1S/C19H19BrN2OS/c1-2-12-22-16-10-9-15(20)13-17(16)24-19(22)21-18(23)11-8-14-6-4-3-5-7-14/h3-7,9-10,13H,2,8,11-12H2,1H3/b21-19-
InChIKeySELLKKTVTHCFHR-VZCXRCSSSA-N
MW403.35 g/mol
LogP4.94
Rot. Bonds5

About N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (PubChem CID 43984804) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
PubChem CID43984804
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
SMILESCCCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(Br)ccc21
InChIInChI=1S/C19H19BrN2OS/c1-2-12-22-16-10-9-15(20)13-17(16)24-19(22)21-18(23)11-8-14-6-4-3-5-7-14/h3-7,9-10,13H,2,8,11-12H2,1H3/b21-19-
InChIKeySELLKKTVTHCFHR-VZCXRCSSSA-N
XLogP4.94
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984928
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43984800
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 41133758
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055331
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 8612685
ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8611914
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43984820
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide (CID 43984804) is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide.
What is the SMILES notation for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The canonical SMILES for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is CCCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
The InChIKey is SELLKKTVTHCFHR-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-2-12-22-16-10-9-15(20)13-17(16)24-19(22)21-18(23)11-8-14-6-4-3-5-7-14/h3-7,9-10,13H,2,8,11-12H2,1H3/b21-19-.
What are the key properties of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide?
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide has a molecular weight of 403.35 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide is sourced from PubChem (CID 43984804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).