2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide

C24H28N4O5S — CID 135881289

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
InChIInChI=1S/C24H28N4O5S/c1-3-4-9-18(26-23-17-8-5-6-10-21(17)34(31,32)27-23)24(30)25-16-12-13-19(20(15-16)33-2)28-14-7-11-22(28)29/h5-6,8,10,12-13,15,18H,3-4,7,9,11,14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyJFXATFJWGODCFH-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.06
Rot. Bonds8

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide (PubChem CID 135881289) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide
PubChem CID135881289
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1
InChIInChI=1S/C24H28N4O5S/c1-3-4-9-18(26-23-17-8-5-6-10-21(17)34(31,32)27-23)24(30)25-16-12-13-19(20(15-16)33-2)28-14-7-11-22(28)29/h5-6,8,10,12-13,15,18H,3-4,7,9,11,14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyJFXATFJWGODCFH-UHFFFAOYSA-N
XLogP3.06
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate
CID 135994884
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 135883173
2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylpentanamide
CID 119699423
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(2R)-2-amino-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide;hydrochloride
CID 119276490
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
(2S)-2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-N-phenylpropanamide
CID 41397114
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]-N-(1-phenylbutyl)propanamide
CID 42935065

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide (CID 135881289) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide?
The InChIKey is JFXATFJWGODCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-3-4-9-18(26-23-17-8-5-6-10-21(17)34(31,32)27-23)24(30)25-16-12-13-19(20(15-16)33-2)28-14-7-11-22(28)29/h5-6,8,10,12-13,15,18H,3-4,7,9,11,14H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide has a molecular weight of 484.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide is sourced from PubChem (CID 135881289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).