2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H19Br2N3O3S2 — CID 137034975

IUPAC2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2s1)NC[C@@H]1CCCO1
InChIInChI=1S/C21H19Br2N3O3S2/c22-13-6-12(20(28)16(23)7-13)9-24-14-3-4-17-18(8-14)31-21(26-17)30-11-19(27)25-10-15-2-1-5-29-15/h3-4,6-9,15,28H,1-2,5,10-11H2,(H,25,27)/b24-9+/t15-/m0/s1
InChIKeyDIIKRUAYPVACHH-ANYUSWCHSA-N
MW585.34 g/mol
LogP5.66
Rot. Bonds7

About 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 137034975) has the molecular formula C21H19Br2N3O3S2 and a molecular weight of 585.34 g/mol. Its IUPAC name is 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID137034975
Molecular FormulaC21H19Br2N3O3S2
Molecular Weight585.34 g/mol
Exact Mass582.92
IUPAC Name2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2s1)NC[C@@H]1CCCO1
InChIInChI=1S/C21H19Br2N3O3S2/c22-13-6-12(20(28)16(23)7-13)9-24-14-3-4-17-18(8-14)31-21(26-17)30-11-19(27)25-10-15-2-1-5-29-15/h3-4,6-9,15,28H,1-2,5,10-11H2,(H,25,27)/b24-9+/t15-/m0/s1
InChIKeyDIIKRUAYPVACHH-ANYUSWCHSA-N
XLogP5.66
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.34
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3961771
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
CID 124530116
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1238917
N-cyclohexyl-2-[[6-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4546735
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
2-[[6-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135819194
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 124530107
N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 23854682
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 94848727
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 137034975) is 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CSc1nc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2s1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DIIKRUAYPVACHH-ANYUSWCHSA-N. The full InChI is InChI=1S/C21H19Br2N3O3S2/c22-13-6-12(20(28)16(23)7-13)9-24-14-3-4-17-18(8-14)31-21(26-17)30-11-19(27)25-10-15-2-1-5-29-15/h3-4,6-9,15,28H,1-2,5,10-11H2,(H,25,27)/b24-9+/t15-/m0/s1.
What are the key properties of 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 585.34 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 137034975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).