N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C17H14N4O3S3 — CID 46792939

IUPACN-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O3S3/c1-11(15(22)18-13-9-5-6-10-14(13)21(23)24)26-16-19-20(17(25)27-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,22)
InChIKeyCWOBMUHJBMPWTL-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.69
Rot. Bonds6

About N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 46792939) has the molecular formula C17H14N4O3S3 and a molecular weight of 418.53 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID46792939
Molecular FormulaC17H14N4O3S3
Molecular Weight418.53 g/mol
Exact Mass418.02
IUPAC NameN-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O3S3/c1-11(15(22)18-13-9-5-6-10-14(13)21(23)24)26-16-19-20(17(25)27-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,22)
InChIKeyCWOBMUHJBMPWTL-UHFFFAOYSA-N
XLogP4.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25363613
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46620415
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 9484433
(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40987109
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 17403660
N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46508122
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 51307138
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 43014608
1-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18127804
(2R)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196768
(2S)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196767

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 46792939) is N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is CWOBMUHJBMPWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S3/c1-11(15(22)18-13-9-5-6-10-14(13)21(23)24)26-16-19-20(17(25)27-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,18,22).
What are the key properties of N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 418.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 46792939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).