N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide

C17H12ClN5O4S2 — CID 23731454

IUPACN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1)Nc1ccccc1
InChIInChI=1S/C17H12ClN5O4S2/c18-13-7-6-11(23(26)27)8-12(13)15(25)20-16-21-22-17(29-16)28-9-14(24)19-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,24)(H,20,21,25)
InChIKeyHIDGMXSCEWUKQI-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.08
Rot. Bonds7

About N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide (PubChem CID 23731454) has the molecular formula C17H12ClN5O4S2 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
PubChem CID23731454
Molecular FormulaC17H12ClN5O4S2
Molecular Weight449.90 g/mol
Exact Mass449.00
IUPAC NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1)Nc1ccccc1
InChIInChI=1S/C17H12ClN5O4S2/c18-13-7-6-11(23(26)27)8-12(13)15(25)20-16-21-22-17(29-16)28-9-14(24)19-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,24)(H,20,21,25)
InChIKeyHIDGMXSCEWUKQI-UHFFFAOYSA-N
XLogP4.08
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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

2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833501
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833273
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833275
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide (CID 23731454) is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide is O=C(CSc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1)Nc1ccccc1.
What is the InChIKey of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide?
The InChIKey is HIDGMXSCEWUKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4S2/c18-13-7-6-11(23(26)27)8-12(13)15(25)20-16-21-22-17(29-16)28-9-14(24)19-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,24)(H,20,21,25).
What are the key properties of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide?
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide has a molecular weight of 449.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 23731454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).