N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H12ClN5O4S2 — CID 60604550

IUPACN-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccco2)s1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H12ClN5O4S2/c16-11-6-9(21(23)24)3-4-12(11)18-13(22)8-26-15-20-19-14(27-15)17-7-10-2-1-5-25-10/h1-6H,7-8H2,(H,17,19)(H,18,22)
InChIKeyJIRQIISEFPYSMP-UHFFFAOYSA-N
MW425.88 g/mol
LogP4.04
Rot. Bonds8

About N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 60604550) has the molecular formula C15H12ClN5O4S2 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID60604550
Molecular FormulaC15H12ClN5O4S2
Molecular Weight425.88 g/mol
Exact Mass425.00
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccco2)s1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H12ClN5O4S2/c16-11-6-9(21(23)24)3-4-12(11)18-13(22)8-26-15-20-19-14(27-15)17-7-10-2-1-5-25-10/h1-6H,7-8H2,(H,17,19)(H,18,22)
InChIKeyJIRQIISEFPYSMP-UHFFFAOYSA-N
XLogP4.04
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.04
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

N-(2-chloro-4-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18283079
N-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027276
5-(2,4-dinitrophenyl)sulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 31259202
N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501995
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863825
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51210249
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
N'-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 40674283
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8542146
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 27790062
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 60604550) is N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NCc2ccco2)s1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JIRQIISEFPYSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O4S2/c16-11-6-9(21(23)24)3-4-12(11)18-13(22)8-26-15-20-19-14(27-15)17-7-10-2-1-5-25-10/h1-6H,7-8H2,(H,17,19)(H,18,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 425.88 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 60604550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).