2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide

C20H20N4O2S — CID 60550823

IUPAC2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)N/N=c1/sc2ccccc2n1C
InChIInChI=1S/C20H20N4O2S/c1-23(19(26)13-11-12-13)15-8-4-3-7-14(15)18(25)21-22-20-24(2)16-9-5-6-10-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,21,25)/b22-20+
InChIKeyVNPNTVXKOLNCDA-LSDHQDQOSA-N
MW380.47 g/mol
LogP2.86
Rot. Bonds4

About 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide

2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (PubChem CID 60550823) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.

Molecular Properties

Compound Name2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
PubChem CID60550823
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)N/N=c1/sc2ccccc2n1C
InChIInChI=1S/C20H20N4O2S/c1-23(19(26)13-11-12-13)15-8-4-3-7-14(15)18(25)21-22-20-24(2)16-9-5-6-10-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,21,25)/b22-20+
InChIKeyVNPNTVXKOLNCDA-LSDHQDQOSA-N
XLogP2.86
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
1-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoquinoline-4-carboxamide
CID 55756003
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6002872
(3R)-1-cyclopropyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-oxopyrrolidine-3-carboxamide
CID 129433656
2,5-dimethoxy-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 16556778
4-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-1H-pyrrole-2-carboxamide
CID 47118697
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 86932554
5-[[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110839
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2,4-dinitrobenzamide
CID 6998819
2-chloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]quinoline-4-carboxamide
CID 18225855

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The IUPAC name of 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (CID 60550823) is 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.
What is the SMILES notation for 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The canonical SMILES for 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is CN(C(=O)C1CC1)c1ccccc1C(=O)N/N=c1/sc2ccccc2n1C.
What is the InChIKey of 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The InChIKey is VNPNTVXKOLNCDA-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-23(19(26)13-11-12-13)15-8-4-3-7-14(15)18(25)21-22-20-24(2)16-9-5-6-10-17(16)27-20/h3-10,13H,11-12H2,1-2H3,(H,21,25)/b22-20+.
What are the key properties of 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide has a molecular weight of 380.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropanecarbonyl(methyl)amino]-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is sourced from PubChem (CID 60550823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).