2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole

C10H10N2O2S2 — CID 803945

IUPAC2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(CSC2=NCCS2)cc1
InChIInChI=1S/C10H10N2O2S2/c13-12(14)9-3-1-8(2-4-9)7-16-10-11-5-6-15-10/h1-4H,5-7H2
InChIKeyAFDNHPDPJGKQBF-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.93
Rot. Bonds3

About 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole

2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole (PubChem CID 803945) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
PubChem CID803945
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(CSC2=NCCS2)cc1
InChIInChI=1S/C10H10N2O2S2/c13-12(14)9-3-1-8(2-4-9)7-16-10-11-5-6-15-10/h1-4H,5-7H2
InChIKeyAFDNHPDPJGKQBF-UHFFFAOYSA-N
XLogP2.93
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 293018
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CID 38770
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CID 334132
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CID 762900
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CID 31709
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CID 116350
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CID 11995629
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CID 78063
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CID 46877453
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole (CID 803945) is 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole is O=[N+]([O-])c1ccc(CSC2=NCCS2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is AFDNHPDPJGKQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c13-12(14)9-3-1-8(2-4-9)7-16-10-11-5-6-15-10/h1-4H,5-7H2.
What are the key properties of 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole?
2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 254.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 803945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).