5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

C14H11ClN4O4S — CID 90625361

IUPAC5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN4O4S/c15-7-3-4-10(19(22)23)8(6-7)12(20)18-14-17-9-2-1-5-16-13(21)11(9)24-14/h3-4,6H,1-2,5H2,(H,16,21)(H,17,18,20)
InChIKeyKZCYXWQLZSOYJK-UHFFFAOYSA-N
MW366.79 g/mol
LogP2.63
Rot. Bonds3

About 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (PubChem CID 90625361) has the molecular formula C14H11ClN4O4S and a molecular weight of 366.79 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
PubChem CID90625361
Molecular FormulaC14H11ClN4O4S
Molecular Weight366.79 g/mol
Exact Mass366.02
IUPAC Name5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN4O4S/c15-7-3-4-10(19(22)23)8(6-7)12(20)18-14-17-9-2-1-5-16-13(21)11(9)24-14/h3-4,6H,1-2,5H2,(H,16,21)(H,17,18,20)
InChIKeyKZCYXWQLZSOYJK-UHFFFAOYSA-N
XLogP2.63
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 52.63
H-Bond Donors ≤ 52
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

4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625349
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-1-carboxamide
CID 90625368
6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridazine-3-carboxamide
CID 90625272
2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625280
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-2-carboxamide
CID 90625369
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,2-oxazole-5-carboxamide
CID 90625255
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
CID 72719984
2-hydroxy-6-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyridine-4-carboxamide
CID 90625525
3-(dimethylamino)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625460
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 90625337

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The IUPAC name of 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (CID 90625361) is 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
The InChIKey is KZCYXWQLZSOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O4S/c15-7-3-4-10(19(22)23)8(6-7)12(20)18-14-17-9-2-1-5-16-13(21)11(9)24-14/h3-4,6H,1-2,5H2,(H,16,21)(H,17,18,20).
What are the key properties of 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?
5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide has a molecular weight of 366.79 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is sourced from PubChem (CID 90625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).