N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide

C17H14N4O3S — CID 56575055

IUPACN-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1)C1CC1
InChIInChI=1S/C17H14N4O3S/c22-16(10-1-2-10)18-11-3-5-12(6-4-11)19-17-20-14-8-7-13(21(23)24)9-15(14)25-17/h3-10H,1-2H2,(H,18,22)(H,19,20)
InChIKeyIQDLSVVZJDFLHT-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.30
Rot. Bonds5

About N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide

N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide (PubChem CID 56575055) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
PubChem CID56575055
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1)C1CC1
InChIInChI=1S/C17H14N4O3S/c22-16(10-1-2-10)18-11-3-5-12(6-4-11)19-17-20-14-8-7-13(21(23)24)9-15(14)25-17/h3-10H,1-2H2,(H,18,22)(H,19,20)
InChIKeyIQDLSVVZJDFLHT-UHFFFAOYSA-N
XLogP4.30
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.30
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

6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
6-methylsulfanyl-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 7489954
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352493
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57394068
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide (CID 56575055) is N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1)C1CC1.
What is the InChIKey of N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide?
The InChIKey is IQDLSVVZJDFLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16(10-1-2-10)18-11-3-5-12(6-4-11)19-17-20-14-8-7-13(21(23)24)9-15(14)25-17/h3-10H,1-2H2,(H,18,22)(H,19,20).
What are the key properties of N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide?
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide has a molecular weight of 354.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 56575055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).