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

C17H13ClN4O3S2 — CID 16815374

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H13ClN4O3S2/c1-10(26-14-7-5-12(18)6-8-14)15(23)19-17-21-20-16(27-17)11-3-2-4-13(9-11)22(24)25/h2-10H,1H3,(H,19,21,23)
InChIKeyGEAXSBCONKAQEE-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.89
Rot. Bonds6

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

2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 16815374) has the molecular formula C17H13ClN4O3S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID16815374
Molecular FormulaC17H13ClN4O3S2
Molecular Weight420.90 g/mol
Exact Mass420.01
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H13ClN4O3S2/c1-10(26-14-7-5-12(18)6-8-14)15(23)19-17-21-20-16(27-17)11-3-2-4-13(9-11)22(24)25/h2-10H,1H3,(H,19,21,23)
InChIKeyGEAXSBCONKAQEE-UHFFFAOYSA-N
XLogP4.89
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
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

(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121110
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 5214878
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 41056983
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-nitrobenzamide
CID 42757863
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 42223970

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 16815374) is 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(Sc1ccc(Cl)cc1)C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is GEAXSBCONKAQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S2/c1-10(26-14-7-5-12(18)6-8-14)15(23)19-17-21-20-16(27-17)11-3-2-4-13(9-11)22(24)25/h2-10H,1H3,(H,19,21,23).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 420.90 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 16815374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).