3-chloroaniline;4-methylthiadiazole-5-carboxylic acid

C10H10ClN3O2S — CID 70613775

IUPAC3-chloroaniline;4-methylthiadiazole-5-carboxylic acid
SMILESCc1nnsc1C(=O)O.Nc1cccc(Cl)c1
InChIInChI=1S/C6H6ClN.C4H4N2O2S/c7-5-2-1-3-6(8)4-5;1-2-3(4(7)8)9-6-5-2/h1-4H,8H2;1H3,(H,7,8)
InChIKeyNZDKDVSMKMAPBN-UHFFFAOYSA-N
MW271.73 g/mol
LogP2.47
Rot. Bonds1

About 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid

3-chloroaniline;4-methylthiadiazole-5-carboxylic acid (PubChem CID 70613775) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-chloroaniline;4-methylthiadiazole-5-carboxylic acid
PubChem CID70613775
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name3-chloroaniline;4-methylthiadiazole-5-carboxylic acid
SMILESCc1nnsc1C(=O)O.Nc1cccc(Cl)c1
InChIInChI=1S/C6H6ClN.C4H4N2O2S/c7-5-2-1-3-6(8)4-5;1-2-3(4(7)8)9-6-5-2/h1-4H,8H2;1H3,(H,7,8)
InChIKeyNZDKDVSMKMAPBN-UHFFFAOYSA-N
XLogP2.47
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid
CID 70612448
N'-tert-butyl-N'-(3-chlorobenzoyl)-4-methylthiadiazole-5-carbohydrazide
CID 44608698
butanoic acid;3-chloroaniline
CID 174579608
N-(4-chloro-2-iodophenyl)-4-methylthiadiazole-5-carboxamide
CID 103579448
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
2-(2,3-dichlorophenyl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 107311606
3,5-dichloro-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 43331475
N-[(2,6-dichlorophenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 4055872
(4-tert-butylthiadiazol-5-yl)-(3-chlorophenyl)methanone
CID 105082687
N-(2-amino-6-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 65200034
N-(4-aminophenyl)-N,4-dimethylthiadiazole-5-carboxamide
CID 65199981
(3,4-dichlorophenyl)methyl 4-methylthiadiazole-5-carboxylate
CID 7576962

Frequently Asked Questions

What is the IUPAC name of 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid?
The IUPAC name of 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid (CID 70613775) is 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid?
The canonical SMILES for 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid is Cc1nnsc1C(=O)O.Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid?
The InChIKey is NZDKDVSMKMAPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C4H4N2O2S/c7-5-2-1-3-6(8)4-5;1-2-3(4(7)8)9-6-5-2/h1-4H,8H2;1H3,(H,7,8).
What are the key properties of 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid?
3-chloroaniline;4-methylthiadiazole-5-carboxylic acid has a molecular weight of 271.73 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;4-methylthiadiazole-5-carboxylic acid is sourced from PubChem (CID 70613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).