2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide

C14H12BrN3O3S — CID 10452467

IUPAC2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
SMILESO=C(CBr)Nc1nc2c(s1)CCCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C14H12BrN3O3S/c15-7-12(19)16-14-17-13-10-6-9(18(20)21)5-4-8(10)2-1-3-11(13)22-14/h4-6H,1-3,7H2,(H,16,17,19)
InChIKeyDAKAIPXEKUFMJV-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.54
Rot. Bonds3

About 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide

2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide (PubChem CID 10452467) has the molecular formula C14H12BrN3O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
PubChem CID10452467
Molecular FormulaC14H12BrN3O3S
Molecular Weight382.24 g/mol
Exact Mass380.98
IUPAC Name2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
SMILESO=C(CBr)Nc1nc2c(s1)CCCc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C14H12BrN3O3S/c15-7-12(19)16-14-17-13-10-6-9(18(20)21)5-4-8(10)2-1-3-11(13)22-14/h4-6H,1-3,7H2,(H,16,17,19)
InChIKeyDAKAIPXEKUFMJV-UHFFFAOYSA-N
XLogP3.54
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide
CID 11429136
N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
CID 126065626
2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 63678785
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
CID 11716208
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 39177725
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 38493203
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
2-chloro-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-nitrobenzamide
CID 126059532
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 91027363
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide?
The IUPAC name of 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide (CID 10452467) is 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide?
The canonical SMILES for 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide is O=C(CBr)Nc1nc2c(s1)CCCc1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide?
The InChIKey is DAKAIPXEKUFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3S/c15-7-12(19)16-14-17-13-10-6-9(18(20)21)5-4-8(10)2-1-3-11(13)22-14/h4-6H,1-3,7H2,(H,16,17,19).
What are the key properties of 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide?
2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide has a molecular weight of 382.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide is sourced from PubChem (CID 10452467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).