3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

C23H25BrN4O4S — CID 3846299

IUPAC3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
SMILESO=C(CCN(N=Cc1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1
InChIInChI=1S/C23H25BrN4O4S/c24-17-10-11-20(29)16(14-17)15-25-28(13-12-22(30)26-18-6-2-1-3-7-18)23-19-8-4-5-9-21(19)33(31,32)27-23/h4-5,8-11,14-15,18,29H,1-3,6-7,12-13H2,(H,26,30)
InChIKeyPDWLDPXUVDBGNH-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.78
Rot. Bonds6

About 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (PubChem CID 3846299) has the molecular formula C23H25BrN4O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
PubChem CID3846299
Molecular FormulaC23H25BrN4O4S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC Name3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
SMILESO=C(CCN(N=Cc1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1
InChIInChI=1S/C23H25BrN4O4S/c24-17-10-11-20(29)16(14-17)15-25-28(13-12-22(30)26-18-6-2-1-3-7-18)23-19-8-4-5-9-21(19)33(31,32)27-23/h4-5,8-11,14-15,18,29H,1-3,6-7,12-13H2,(H,26,30)
InChIKeyPDWLDPXUVDBGNH-UHFFFAOYSA-N
XLogP3.78
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 3291418
3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 21229803
N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide
CID 21229802
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
CID 5074616
3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
CID 3291229
methyl 3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-4-hydroxybenzoate
CID 3324886
2-(9-bromo-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-cyclohexylacetamide
CID 17200925
1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
CID 9147854
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
4-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 119230358
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (CID 3846299) is 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is O=C(CCN(N=Cc1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1.
What is the InChIKey of 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The InChIKey is PDWLDPXUVDBGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c24-17-10-11-20(29)16(14-17)15-25-28(13-12-22(30)26-18-6-2-1-3-7-18)23-19-8-4-5-9-21(19)33(31,32)27-23/h4-5,8-11,14-15,18,29H,1-3,6-7,12-13H2,(H,26,30).
What are the key properties of 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide has a molecular weight of 533.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-hydroxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 3846299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).