cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C17H13N3O4S — CID 97016318

IUPACcis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c21-16(12-9-14(12)20(22)23)19-17-18-13-7-6-11(8-15(13)25-17)24-10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,19,21)/t12-,14+/m1/s1
InChIKeyIBDHBUJWPOOWQF-OCCSQVGLSA-N
MW355.38 g/mol
LogP3.69
Rot. Bonds5

About cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 97016318) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID97016318
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Namecis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c21-16(12-9-14(12)20(22)23)19-17-18-13-7-6-11(8-15(13)25-17)24-10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,19,21)/t12-,14+/m1/s1
InChIKeyIBDHBUJWPOOWQF-OCCSQVGLSA-N
XLogP3.69
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.69
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-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
3-methyl-4-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948430
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
N-(6-phenoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7948419
1-N,1-N-dimethyl-4-N-(6-phenoxy-1,3-benzothiazol-2-yl)piperidine-1,4-dicarboxamide
CID 46491516
4-acetamido-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 8749066
1-(6-chloropyridazin-3-yl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 46586048
2,5-dimethyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 71890744
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 97016318) is cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)[C@@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is IBDHBUJWPOOWQF-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-16(12-9-14(12)20(22)23)19-17-18-13-7-6-11(8-15(13)25-17)24-10-4-2-1-3-5-10/h1-8,12,14H,9H2,(H,18,19,21)/t12-,14+/m1/s1.
What are the key properties of cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97016318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).