N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide

C21H29N5O2S — CID 111991867

IUPACN-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C21H29N5O2S/c1-3-22-21(24-13-12-23-20(28)15-8-4-6-10-17(15)27)26(2)14-19-25-16-9-5-7-11-18(16)29-19/h4,6,8,10,27H,3,5,7,9,11-14H2,1-2H3,(H,22,24)(H,23,28)
InChIKeyPGWUOPTTYMHGJD-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.55
Rot. Bonds7

About N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide

N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide (PubChem CID 111991867) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
PubChem CID111991867
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C21H29N5O2S/c1-3-22-21(24-13-12-23-20(28)15-8-4-6-10-17(15)27)26(2)14-19-25-16-9-5-7-11-18(16)29-19/h4,6,8,10,27H,3,5,7,9,11-14H2,1-2H3,(H,22,24)(H,23,28)
InChIKeyPGWUOPTTYMHGJD-UHFFFAOYSA-N
XLogP2.55
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 110054040
1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158627
N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038818
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
2-benzoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 51132681
3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808
N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)indazole-3-carboxamide
CID 135104076
3-amino-N,2-dimethyl-3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 119884767
2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111281922
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 96787601
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119153744

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide (CID 111991867) is N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide is CCN/C(=N\CCNC(=O)c1ccccc1O)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
The InChIKey is PGWUOPTTYMHGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-22-21(24-13-12-23-20(28)15-8-4-6-10-17(15)27)26(2)14-19-25-16-9-5-7-11-18(16)29-19/h4,6,8,10,27H,3,5,7,9,11-14H2,1-2H3,(H,22,24)(H,23,28).
What are the key properties of N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide has a molecular weight of 415.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 111991867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).