2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C18H14ClN5O4S — CID 17193080

IUPAC2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESO=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O4S/c19-14-7-2-1-6-13(14)17(26)20-9-8-15-22-23-18(29-15)21-16(25)11-4-3-5-12(10-11)24(27)28/h1-7,10H,8-9H2,(H,20,26)(H,21,23,25)
InChIKeyZHEPKAVJMUTXOX-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.32
Rot. Bonds7

About 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193080) has the molecular formula C18H14ClN5O4S and a molecular weight of 431.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
PubChem CID17193080
Molecular FormulaC18H14ClN5O4S
Molecular Weight431.86 g/mol
Exact Mass431.05
IUPAC Name2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESO=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O4S/c19-14-7-2-1-6-13(14)17(26)20-9-8-15-22-23-18(29-15)21-16(25)11-4-3-5-12(10-11)24(27)28/h1-7,10H,8-9H2,(H,20,26)(H,21,23,25)
InChIKeyZHEPKAVJMUTXOX-UHFFFAOYSA-N
XLogP3.32
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 17193084
2-chloro-N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193200
N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193064
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193659
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 3148817
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
N-[2-[5-(butanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193600
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 17193357
N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
CID 17193420
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 17193580

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193080) is 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is O=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The InChIKey is ZHEPKAVJMUTXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4S/c19-14-7-2-1-6-13(14)17(26)20-9-8-15-22-23-18(29-15)21-16(25)11-4-3-5-12(10-11)24(27)28/h1-7,10H,8-9H2,(H,20,26)(H,21,23,25).
What are the key properties of 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 431.86 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).