2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole

C10H8ClN3O4S — CID 80607055

IUPAC2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1nnc(Cl)s1
InChIInChI=1S/C10H8ClN3O4S/c1-17-8-4-6(14(15)16)2-3-7(8)18-5-9-12-13-10(11)19-9/h2-4H,5H2,1H3
InChIKeyLUPFRCMQAZNVHC-UHFFFAOYSA-N
MW301.71 g/mol
LogP2.69
Rot. Bonds5

About 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole

2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole (PubChem CID 80607055) has the molecular formula C10H8ClN3O4S and a molecular weight of 301.71 g/mol. Its IUPAC name is 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
PubChem CID80607055
Molecular FormulaC10H8ClN3O4S
Molecular Weight301.71 g/mol
Exact Mass300.99
IUPAC Name2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1nnc(Cl)s1
InChIInChI=1S/C10H8ClN3O4S/c1-17-8-4-6(14(15)16)2-3-7(8)18-5-9-12-13-10(11)19-9/h2-4H,5H2,1H3
InChIKeyLUPFRCMQAZNVHC-UHFFFAOYSA-N
XLogP2.69
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
CID 80606130
2,6-dichloro-3-[(2-methoxy-4-nitrophenoxy)methyl]pyridine
CID 106994569
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
2,6-dichloro-3-[(2-methoxy-5-nitrophenoxy)methyl]pyridine
CID 106994414
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959
2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine
CID 162519884
5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole
CID 162519870
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
5-chloro-8-[(2-methoxy-4-nitrophenoxy)methyl]quinoline
CID 60619402
2-(3-chloropropyl)-5-(2-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 104785153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole (CID 80607055) is 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole is COc1cc([N+](=O)[O-])ccc1OCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole?
The InChIKey is LUPFRCMQAZNVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4S/c1-17-8-4-6(14(15)16)2-3-7(8)18-5-9-12-13-10(11)19-9/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole has a molecular weight of 301.71 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).