N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine

C13H13N3O3S — CID 124624392

IUPACN-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])s1)[C@@H]1COc2ccccc21
InChIInChI=1S/C13H13N3O3S/c1-8(15-13-14-6-12(20-13)16(17)18)10-7-19-11-5-3-2-4-9(10)11/h2-6,8,10H,7H2,1H3,(H,14,15)/t8-,10+/m1/s1
InChIKeyFIVMJVMRTJETKU-SCZZXKLOSA-N
MW291.33 g/mol
LogP3.03
Rot. Bonds4

About N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine

N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 124624392) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID124624392
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])s1)[C@@H]1COc2ccccc21
InChIInChI=1S/C13H13N3O3S/c1-8(15-13-14-6-12(20-13)16(17)18)10-7-19-11-5-3-2-4-9(10)11/h2-6,8,10H,7H2,1H3,(H,14,15)/t8-,10+/m1/s1
InChIKeyFIVMJVMRTJETKU-SCZZXKLOSA-N
XLogP3.03
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine (CID 124624392) is N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine is C[C@@H](Nc1ncc([N+](=O)[O-])s1)[C@@H]1COc2ccccc21.
What is the InChIKey of N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is FIVMJVMRTJETKU-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(15-13-14-6-12(20-13)16(17)18)10-7-19-11-5-3-2-4-9(10)11/h2-6,8,10H,7H2,1H3,(H,14,15)/t8-,10+/m1/s1.
What are the key properties of N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine?
N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 291.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 124624392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).