N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide

C16H13Cl2N3OS — CID 27161149

IUPACN-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
SMILESNc1c(Cl)cc(NC(=O)CCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H13Cl2N3OS/c17-10-7-9(8-11(18)16(10)19)20-14(22)5-6-15-21-12-3-1-2-4-13(12)23-15/h1-4,7-8H,5-6,19H2,(H,20,22)
InChIKeyZIPRHFJKBUENQZ-UHFFFAOYSA-N
MW366.27 g/mol
LogP4.76
Rot. Bonds4

About N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide

N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 27161149) has the molecular formula C16H13Cl2N3OS and a molecular weight of 366.27 g/mol. Its IUPAC name is N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
PubChem CID27161149
Molecular FormulaC16H13Cl2N3OS
Molecular Weight366.27 g/mol
Exact Mass365.02
IUPAC NameN-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
SMILESNc1c(Cl)cc(NC(=O)CCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C16H13Cl2N3OS/c17-10-7-9(8-11(18)16(10)19)20-14(22)5-6-15-21-12-3-1-2-4-13(12)23-15/h1-4,7-8H,5-6,19H2,(H,20,22)
InChIKeyZIPRHFJKBUENQZ-UHFFFAOYSA-N
XLogP4.76
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
3-(1,3-benzothiazol-2-yl)-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 26593218
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 18147845
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 55876746
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
3-(1,3-benzothiazol-2-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
CID 55387934
3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
CID 34272188
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide (CID 27161149) is N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide is Nc1c(Cl)cc(NC(=O)CCc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ZIPRHFJKBUENQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3OS/c17-10-7-9(8-11(18)16(10)19)20-14(22)5-6-15-21-12-3-1-2-4-13(12)23-15/h1-4,7-8H,5-6,19H2,(H,20,22).
What are the key properties of N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide?
N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 366.27 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 27161149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).