2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole

C11H10ClN3O3S — CID 113386736

IUPAC2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1c(-c2nnc(C(C)Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O3S/c1-6(12)10-13-14-11(19-10)7-4-3-5-8(15(16)17)9(7)18-2/h3-6H,1-2H3
InChIKeySOJSDDYQIDDBAU-UHFFFAOYSA-N
MW299.74 g/mol
LogP3.42
Rot. Bonds4

About 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole

2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 113386736) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
PubChem CID113386736
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1c(-c2nnc(C(C)Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O3S/c1-6(12)10-13-14-11(19-10)7-4-3-5-8(15(16)17)9(7)18-2/h3-6H,1-2H3
InChIKeySOJSDDYQIDDBAU-UHFFFAOYSA-N
XLogP3.42
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxy-3-nitrophenyl)-2,5-dimethyl-1,3-oxazole
CID 166130645
4-(2-methoxy-3-nitrophenyl)benzaldehyde
CID 57483828
5-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
CID 90142163
potassium 2-methoxy-3-nitrophenol
CID 67083613
carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium
CID 158623427
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
CID 170439732
2-[4-(2-methoxy-3-nitrophenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 59615691
1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
CID 151375911
2-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
4-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
CID 158634865

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole (CID 113386736) is 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole is COc1c(-c2nnc(C(C)Cl)s2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is SOJSDDYQIDDBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c1-6(12)10-13-14-11(19-10)7-4-3-5-8(15(16)17)9(7)18-2/h3-6H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 299.74 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2-methoxy-3-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 113386736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).