N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

C11H6ClN5O2S3 — CID 18778734

IUPACN-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(Nc3ccccc3Cl)s2)s1
InChIInChI=1S/C11H6ClN5O2S3/c12-6-3-1-2-4-7(6)14-9-15-16-11(21-9)22-10-13-5-8(20-10)17(18)19/h1-5H,(H,14,15)
InChIKeyUJYLVLUUOHHLNK-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.45
Rot. Bonds5

About N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18778734) has the molecular formula C11H6ClN5O2S3 and a molecular weight of 371.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18778734
Molecular FormulaC11H6ClN5O2S3
Molecular Weight371.86 g/mol
Exact Mass370.94
IUPAC NameN-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cnc(Sc2nnc(Nc3ccccc3Cl)s2)s1
InChIInChI=1S/C11H6ClN5O2S3/c12-6-3-1-2-4-7(6)14-9-15-16-11(21-9)22-10-13-5-8(20-10)17(18)19/h1-5H,(H,14,15)
InChIKeyUJYLVLUUOHHLNK-UHFFFAOYSA-N
XLogP4.45
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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

N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide
CID 22132867
2-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707592
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17405055
5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole
CID 21325006
N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425530
2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707534
2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
CID 173319985
2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 140985458
5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole
CID 22132864
methyl 2-[[5-(2-chloro-6-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 16654164
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 2746764

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18778734) is N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cnc(Sc2nnc(Nc3ccccc3Cl)s2)s1.
What is the InChIKey of N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UJYLVLUUOHHLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5O2S3/c12-6-3-1-2-4-7(6)14-9-15-16-11(21-9)22-10-13-5-8(20-10)17(18)19/h1-5H,(H,14,15).
What are the key properties of N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 371.86 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18778734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).