cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid

C13H13N3O4S — CID 106322169

IUPACcis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C13H13N3O4S/c17-13(18)7-1-2-8(5-7)15-9-3-4-10-11(14-6-21-10)12(9)16(19)20/h3-4,6-8,15H,1-2,5H2,(H,17,18)/t7-,8+/m1/s1
InChIKeyVNMOHVUGXKTXCJ-SFYZADRCSA-N
MW307.33 g/mol
LogP2.87
Rot. Bonds4

About cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106322169) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
PubChem CID106322169
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namecis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc3scnc3c2[N+](=O)[O-])C1
InChIInChI=1S/C13H13N3O4S/c17-13(18)7-1-2-8(5-7)15-9-3-4-10-11(14-6-21-10)12(9)16(19)20/h3-4,6-8,15H,1-2,5H2,(H,17,18)/t7-,8+/m1/s1
InChIKeyVNMOHVUGXKTXCJ-SFYZADRCSA-N
XLogP2.87
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.87
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

N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451442
4-nitro-N-(oxan-4-yl)-1,3-benzothiazol-5-amine
CID 43610403
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154
N-(2,4-dimethylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 63996310
N-cyclopropyl-N'-(4-nitro-1,3-benzothiazol-5-yl)propane-1,3-diamine
CID 43599580
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
CID 106322245
2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid
CID 116681905
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid
CID 104571121
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid (CID 106322169) is cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2ccc3scnc3c2[N+](=O)[O-])C1.
What is the InChIKey of cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is VNMOHVUGXKTXCJ-SFYZADRCSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13(18)7-1-2-8(5-7)15-9-3-4-10-11(14-6-21-10)12(9)16(19)20/h3-4,6-8,15H,1-2,5H2,(H,17,18)/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106322169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).