1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C14H11N3O4S2 — CID 3992063

IUPAC1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OC(C)C#N)n1
InChIInChI=1S/C14H11N3O4S2/c1-8-7-22-14(16-8)23-12-4-3-10(17(19)20)5-11(12)13(18)21-9(2)6-15/h3-5,7,9H,1-2H3
InChIKeyLZUHYDHRQUIOLY-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.58
Rot. Bonds5

About 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 3992063) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID3992063
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OC(C)C#N)n1
InChIInChI=1S/C14H11N3O4S2/c1-8-7-22-14(16-8)23-12-4-3-10(17(19)20)5-11(12)13(18)21-9(2)6-15/h3-5,7,9H,1-2H3
InChIKeyLZUHYDHRQUIOLY-UHFFFAOYSA-N
XLogP3.58
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 3992063) is 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OC(C)C#N)n1.
What is the InChIKey of 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is LZUHYDHRQUIOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c1-8-7-22-14(16-8)23-12-4-3-10(17(19)20)5-11(12)13(18)21-9(2)6-15/h3-5,7,9H,1-2H3.
What are the key properties of 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 3992063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).