N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20N4O2S2 — CID 18290547

IUPACN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)N/N=c3\sc4ccccc4n3C)CC2=O)c1
InChIInChI=1S/C20H20N4O2S2/c1-23-16-8-3-4-9-17(16)28-20(23)22-21-19(26)13-10-18(25)24(12-13)14-6-5-7-15(11-14)27-2/h3-9,11,13H,10,12H2,1-2H3,(H,21,26)/b22-20-
InChIKeyIQDAATWGIGUAHA-XDOYNYLZSA-N
MW412.54 g/mol
LogP2.95
Rot. Bonds4

About N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 18290547) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID18290547
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)N/N=c3\sc4ccccc4n3C)CC2=O)c1
InChIInChI=1S/C20H20N4O2S2/c1-23-16-8-3-4-9-17(16)28-20(23)22-21-19(26)13-10-18(25)24(12-13)14-6-5-7-15(11-14)27-2/h3-9,11,13H,10,12H2,1-2H3,(H,21,26)/b22-20-
InChIKeyIQDAATWGIGUAHA-XDOYNYLZSA-N
XLogP2.95
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
CID 129433656
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549286
(3R)-N-[(1R,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672365
(3R)-N-[(1S,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672364
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
N'-[1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 42908925
(3R)-N-methyl-1-(3-methylsulfanylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 34319195
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 18290547) is N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)N/N=c3\sc4ccccc4n3C)CC2=O)c1.
What is the InChIKey of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IQDAATWGIGUAHA-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-23-16-8-3-4-9-17(16)28-20(23)22-21-19(26)13-10-18(25)24(12-13)14-6-5-7-15(11-14)27-2/h3-9,11,13H,10,12H2,1-2H3,(H,21,26)/b22-20-.
What are the key properties of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18290547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).