2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide

C18H14BrN3O3S2 — CID 4510790

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H14BrN3O3S2/c1-10(26-18-21-13-4-2-3-5-16(13)27-18)17(23)22-20-8-11-6-14-15(7-12(11)19)25-9-24-14/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyUPDYBRNDNUUTKA-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.42
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide (PubChem CID 4510790) has the molecular formula C18H14BrN3O3S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
PubChem CID4510790
Molecular FormulaC18H14BrN3O3S2
Molecular Weight464.37 g/mol
Exact Mass462.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H14BrN3O3S2/c1-10(26-18-21-13-4-2-3-5-16(13)27-18)17(23)22-20-8-11-6-14-15(7-12(11)19)25-9-24-14/h2-8,10H,9H2,1H3,(H,22,23)
InChIKeyUPDYBRNDNUUTKA-UHFFFAOYSA-N
XLogP4.42
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136668271
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 98155518
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]propanamide
CID 3328869
2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
CID 27522233
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
CID 28839072
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505091

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide (CID 4510790) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide is CC(Sc1nc2ccccc2s1)C(=O)NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The InChIKey is UPDYBRNDNUUTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S2/c1-10(26-18-21-13-4-2-3-5-16(13)27-18)17(23)22-20-8-11-6-14-15(7-12(11)19)25-9-24-14/h2-8,10H,9H2,1H3,(H,22,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide has a molecular weight of 464.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]propanamide is sourced from PubChem (CID 4510790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).