N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

C19H18N4O5S2 — CID 2893724

IUPACN-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H18N4O5S2/c1-3-17(24)20-11-4-6-14-16(8-11)30-19(22-14)29-10-18(25)21-13-7-5-12(28-2)9-15(13)23(26)27/h4-9H,3,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyIWBFSMFELABLPR-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.29
Rot. Bonds8

About N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 2893724) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
PubChem CID2893724
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC NameN-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H18N4O5S2/c1-3-17(24)20-11-4-6-14-16(8-11)30-19(22-14)29-10-18(25)21-13-7-5-12(28-2)9-15(13)23(26)27/h4-9H,3,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyIWBFSMFELABLPR-UHFFFAOYSA-N
XLogP4.29
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
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'}

Analyze N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 2893724) is N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is IWBFSMFELABLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-3-17(24)20-11-4-6-14-16(8-11)30-19(22-14)29-10-18(25)21-13-7-5-12(28-2)9-15(13)23(26)27/h4-9H,3,10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 446.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 2893724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).