N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide

C18H13ClN6O6S — CID 17193084

IUPACN-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
SMILESO=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN6O6S/c19-14-4-2-1-3-13(14)17(27)20-6-5-15-22-23-18(32-15)21-16(26)10-7-11(24(28)29)9-12(8-10)25(30)31/h1-4,7-9H,5-6H2,(H,20,27)(H,21,23,26)
InChIKeyXBIWIFPAAVALJA-UHFFFAOYSA-N
MW476.86 g/mol
LogP3.23
Rot. Bonds8

About N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide

N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide (PubChem CID 17193084) has the molecular formula C18H13ClN6O6S and a molecular weight of 476.86 g/mol. Its IUPAC name is N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
PubChem CID17193084
Molecular FormulaC18H13ClN6O6S
Molecular Weight476.86 g/mol
Exact Mass476.03
IUPAC NameN-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
SMILESO=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN6O6S/c19-14-4-2-1-3-13(14)17(27)20-6-5-15-22-23-18(32-15)21-16(26)10-7-11(24(28)29)9-12(8-10)25(30)31/h1-4,7-9H,5-6H2,(H,20,27)(H,21,23,26)
InChIKeyXBIWIFPAAVALJA-UHFFFAOYSA-N
XLogP3.23
TPSA170.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193080
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
2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193659
N-[2-[5-(butanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193600
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 17193357
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 17193580
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
CID 92659476
N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
CID 17193420
N'-(2-chlorobenzoyl)-3,5-dinitrobenzohydrazide
CID 4508937

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide (CID 17193084) is N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide is O=C(Nc1nnc(CCNC(=O)c2ccccc2Cl)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
The InChIKey is XBIWIFPAAVALJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O6S/c19-14-4-2-1-3-13(14)17(27)20-6-5-15-22-23-18(32-15)21-16(26)10-7-11(24(28)29)9-12(8-10)25(30)31/h1-4,7-9H,5-6H2,(H,20,27)(H,21,23,26).
What are the key properties of N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide?
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide has a molecular weight of 476.86 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 17193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).