2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide

C13H10ClN3O3S — CID 115931127

IUPAC2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CCC2)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H10ClN3O3S/c14-11-7(3-1-5-9(11)17(19)20)12(18)16-13-15-8-4-2-6-10(8)21-13/h1,3,5H,2,4,6H2,(H,15,16,18)
InChIKeyVOHOUQYIYGBIJL-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.45
Rot. Bonds3

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

2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide (PubChem CID 115931127) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
PubChem CID115931127
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CCC2)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H10ClN3O3S/c14-11-7(3-1-5-9(11)17(19)20)12(18)16-13-15-8-4-2-6-10(8)21-13/h1,3,5H,2,4,6H2,(H,15,16,18)
InChIKeyVOHOUQYIYGBIJL-UHFFFAOYSA-N
XLogP3.45
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 115930466
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143
2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)furan-3-carboxamide
CID 106686629
(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 891041
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(ethylamino)benzamide
CID 62176858
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide (CID 115931127) is 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide is O=C(Nc1nc2c(s1)CCC2)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is VOHOUQYIYGBIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-11-7(3-1-5-9(11)17(19)20)12(18)16-13-15-8-4-2-6-10(8)21-13/h1,3,5H,2,4,6H2,(H,15,16,18).
What are the key properties of 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide?
2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 323.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115931127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).