4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine

C14H13N3O2S2 — CID 61474630

IUPAC4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
SMILESCC(Cc1ccsc1)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O2S2/c1-9(6-10-4-5-20-7-10)16-11-2-3-12-13(15-8-21-12)14(11)17(18)19/h2-5,7-9,16H,6H2,1H3
InChIKeyCAMPWWJSESYYQV-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.31
Rot. Bonds5

About 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine

4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine (PubChem CID 61474630) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
PubChem CID61474630
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
SMILESCC(Cc1ccsc1)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O2S2/c1-9(6-10-4-5-20-7-10)16-11-2-3-12-13(15-8-21-12)14(11)17(18)19/h2-5,7-9,16H,6H2,1H3
InChIKeyCAMPWWJSESYYQV-UHFFFAOYSA-N
XLogP4.31
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.31
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-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61472407
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine (CID 61474630) is 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine is CC(Cc1ccsc1)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
The InChIKey is CAMPWWJSESYYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9(6-10-4-5-20-7-10)16-11-2-3-12-13(15-8-21-12)14(11)17(18)19/h2-5,7-9,16H,6H2,1H3.
What are the key properties of 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine?
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine has a molecular weight of 319.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 61474630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).