3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide

C13H10BrN3O3S2 — CID 166198443

IUPAC3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CSCC2)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3S2/c14-8-3-7(4-9(5-8)17(19)20)12(18)16-13-15-10-1-2-21-6-11(10)22-13/h3-5H,1-2,6H2,(H,15,16,18)
InChIKeyJGACRJBTCURVRS-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.86
Rot. Bonds3

About 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide

3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide (PubChem CID 166198443) has the molecular formula C13H10BrN3O3S2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide
PubChem CID166198443
Molecular FormulaC13H10BrN3O3S2
Molecular Weight400.28 g/mol
Exact Mass398.93
IUPAC Name3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CSCC2)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3S2/c14-8-3-7(4-9(5-8)17(19)20)12(18)16-13-15-10-1-2-21-6-11(10)22-13/h3-5H,1-2,6H2,(H,15,16,18)
InChIKeyJGACRJBTCURVRS-UHFFFAOYSA-N
XLogP3.86
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-3-methyl-5-nitrobenzamide
CID 167784663
methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593216
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide;hydrochloride
CID 18567123
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
3,5-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107980172
4-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3715134
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
CID 26841223
3-bromo-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 27421670
3-bromo-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 70941492
1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
CID 43593354
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 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide (CID 166198443) is 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide is O=C(Nc1nc2c(s1)CSCC2)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide?
The InChIKey is JGACRJBTCURVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S2/c14-8-3-7(4-9(5-8)17(19)20)12(18)16-13-15-10-1-2-21-6-11(10)22-13/h3-5H,1-2,6H2,(H,15,16,18).
What are the key properties of 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide?
3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide has a molecular weight of 400.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 166198443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).