N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide

C18H15N3O3S3 — CID 55810922

IUPACN-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1csc(Sc2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C18H15N3O3S3/c1-12-10-26-18(19-12)27-16-6-2-13(3-7-16)20-17(22)11-25-15-8-4-14(5-9-15)21(23)24/h2-10H,11H2,1H3,(H,20,22)
InChIKeyADVRMVPOTLQAND-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.24
Rot. Bonds7

About N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 55810922) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID55810922
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC NameN-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1csc(Sc2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C18H15N3O3S3/c1-12-10-26-18(19-12)27-16-6-2-13(3-7-16)20-17(22)11-25-15-8-4-14(5-9-15)21(23)24/h2-10H,11H2,1H3,(H,20,22)
InChIKeyADVRMVPOTLQAND-UHFFFAOYSA-N
XLogP5.24
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.24
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'}

Analyze N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide 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

2-(4-methoxyphenyl)sulfanyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]acetamide
CID 55920308
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 55920830
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-acetamidophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4031072
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42307025
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180
3,3-dimethyl-N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 19629334

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 55810922) is N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide is Cc1csc(Sc2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is ADVRMVPOTLQAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c1-12-10-26-18(19-12)27-16-6-2-13(3-7-16)20-17(22)11-25-15-8-4-14(5-9-15)21(23)24/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 417.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 55810922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).