(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide

C14H16Br2N2OS — CID 28662435

IUPAC(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@H](Br)C(=O)Nc1nc2c(Br)cc(C)c(C)c2s1
InChIInChI=1S/C14H16Br2N2OS/c1-4-5-9(15)13(19)18-14-17-11-10(16)6-7(2)8(3)12(11)20-14/h6,9H,4-5H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyOOZTXKIOJJKDSS-VIFPVBQESA-N
MW420.17 g/mol
LogP5.18
Rot. Bonds4

About (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide

(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 28662435) has the molecular formula C14H16Br2N2OS and a molecular weight of 420.17 g/mol. Its IUPAC name is (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
PubChem CID28662435
Molecular FormulaC14H16Br2N2OS
Molecular Weight420.17 g/mol
Exact Mass417.94
IUPAC Name(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
SMILESCCC[C@H](Br)C(=O)Nc1nc2c(Br)cc(C)c(C)c2s1
InChIInChI=1S/C14H16Br2N2OS/c1-4-5-9(15)13(19)18-14-17-11-10(16)6-7(2)8(3)12(11)20-14/h6,9H,4-5H2,1-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyOOZTXKIOJJKDSS-VIFPVBQESA-N
XLogP5.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-N-(6-bromo-4,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
CID 28662422
(2S)-2-bromo-N-(4,6-dibromo-1,3-benzothiazol-2-yl)hexanamide
CID 28662706
(2R)-2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662655
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
CID 28662530
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
(2R)-2-bromo-N-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662257
(2R)-2-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 28662156
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2S)-2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 28662774
2-bromo-N-(6-chloro-4-ethyl-1,3-benzothiazol-2-yl)hexanamide
CID 17244777
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
CID 28662731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide (CID 28662435) is (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide is CCC[C@H](Br)C(=O)Nc1nc2c(Br)cc(C)c(C)c2s1.
What is the InChIKey of (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is OOZTXKIOJJKDSS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Br2N2OS/c1-4-5-9(15)13(19)18-14-17-11-10(16)6-7(2)8(3)12(11)20-14/h6,9H,4-5H2,1-3H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide?
(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 420.17 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 28662435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).