2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole

C11H7Cl2N3O2S2 — CID 133485083

IUPAC2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(Cl)c(Sc2nnc(C3CC3)s2)c(Cl)c1
InChIInChI=1S/C11H7Cl2N3O2S2/c12-7-3-6(16(17)18)4-8(13)9(7)19-11-15-14-10(20-11)5-1-2-5/h3-5H,1-2H2
InChIKeyKVNSGHFZDVYRPB-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.78
Rot. Bonds4

About 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole

2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole (PubChem CID 133485083) has the molecular formula C11H7Cl2N3O2S2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
PubChem CID133485083
Molecular FormulaC11H7Cl2N3O2S2
Molecular Weight348.24 g/mol
Exact Mass346.94
IUPAC Name2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(Cl)c(Sc2nnc(C3CC3)s2)c(Cl)c1
InChIInChI=1S/C11H7Cl2N3O2S2/c12-7-3-6(16(17)18)4-8(13)9(7)19-11-15-14-10(20-11)5-1-2-5/h3-5H,1-2H2
InChIKeyKVNSGHFZDVYRPB-UHFFFAOYSA-N
XLogP4.78
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
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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Related Compounds

3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
2-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 133428482
7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole
CID 122623661
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
2-bromo-4-chloro-6-nitro-1,3-benzothiazole
CID 24728965
7-chloro-2-cyclopropyl-5-nitro-1H-indole-3-carbaldehyde
CID 98007136
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole (CID 133485083) is 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole is O=[N+]([O-])c1cc(Cl)c(Sc2nnc(C3CC3)s2)c(Cl)c1.
What is the InChIKey of 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is KVNSGHFZDVYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O2S2/c12-7-3-6(16(17)18)4-8(13)9(7)19-11-15-14-10(20-11)5-1-2-5/h3-5H,1-2H2.
What are the key properties of 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 348.24 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(2,6-dichloro-4-nitrophenyl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 133485083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).