N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C16H11ClN4O4S — CID 163363703

IUPACN-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C16H11ClN4O4S/c1-25-11-5-2-9(3-6-11)14(22)18-16-20-19-15(26-16)10-4-7-12(17)13(8-10)21(23)24/h2-8H,1H3,(H,18,20,22)
InChIKeyPEEFKQFUGHKPNR-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.03
Rot. Bonds5

About N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 163363703) has the molecular formula C16H11ClN4O4S and a molecular weight of 390.81 g/mol. Its IUPAC name is N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID163363703
Molecular FormulaC16H11ClN4O4S
Molecular Weight390.81 g/mol
Exact Mass390.02
IUPAC NameN-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C16H11ClN4O4S/c1-25-11-5-2-9(3-6-11)14(22)18-16-20-19-15(26-16)10-4-7-12(17)13(8-10)21(23)24/h2-8H,1H3,(H,18,20,22)
InChIKeyPEEFKQFUGHKPNR-UHFFFAOYSA-N
XLogP4.03
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 139582491
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 45019416
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45007746
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100735661
2-chloro-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 792656

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 163363703) is N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)c([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is PEEFKQFUGHKPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O4S/c1-25-11-5-2-9(3-6-11)14(22)18-16-20-19-15(26-16)10-4-7-12(17)13(8-10)21(23)24/h2-8H,1H3,(H,18,20,22).
What are the key properties of N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 390.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 163363703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).