(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride

C19H19Cl2N5OS — CID 162346678

IUPAC(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride
SMILESCl.Cl.NCC(/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1)c1ccccc1
InChIInChI=1S/C19H17N5OS.2ClH/c20-10-16(13-4-2-1-3-5-13)23-19-22-15(18(25)24-19)8-12-6-7-14-17(9-12)26-11-21-14;;/h1-9,11,16H,10,20H2,(H2,22,23,24,25);2*1H/b15-8-;;
InChIKeyKQTVDEOSKNCLFA-FVNMCKKKSA-N
MW436.37 g/mol
LogP3.26
Rot. Bonds4

About (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride

(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride (PubChem CID 162346678) has the molecular formula C19H19Cl2N5OS and a molecular weight of 436.37 g/mol. Its IUPAC name is (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride.

Molecular Properties

Compound Name(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride
PubChem CID162346678
Molecular FormulaC19H19Cl2N5OS
Molecular Weight436.37 g/mol
Exact Mass435.07
IUPAC Name(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride
SMILESCl.Cl.NCC(/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1)c1ccccc1
InChIInChI=1S/C19H17N5OS.2ClH/c20-10-16(13-4-2-1-3-5-13)23-19-22-15(18(25)24-19)8-12-6-7-14-17(9-12)26-11-21-14;;/h1-9,11,16H,10,20H2,(H2,22,23,24,25);2*1H/b15-8-;;
InChIKeyKQTVDEOSKNCLFA-FVNMCKKKSA-N
XLogP3.26
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(6-benzothiazolylmethylene)-3,5-dihydro-2-(((1S)-1-(methoxymethyl)-3-methylbutyl)amino)-4H-Imidazol-4-one, (5Z)-
CID 162346700
3-(6-Methyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 896091
(E)-N-(2-(dimethylamino)ethyl)-N-(6-ethylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761833
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 127032024
Leucettinib-92
CID 162346766
N-1,3-benzothiazol-2-yl-2-[5-(2-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 1364066
2-(4-ethyl-1-piperazinyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 6459071
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 24892653
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 155810448
N-1,3-benzothiazol-2-yl-2-[5-(4-ethylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 1344267
2-(1-benzylimidazol-2-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 7150993
1-[2-[4-(1,3-Benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
CID 45353956

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride?
The IUPAC name of (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride (CID 162346678) is (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride.
What is the SMILES notation for (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride?
The canonical SMILES for (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride is Cl.Cl.NCC(/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1)c1ccccc1.
What is the InChIKey of (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride?
The InChIKey is KQTVDEOSKNCLFA-FVNMCKKKSA-N. The full InChI is InChI=1S/C19H17N5OS.2ClH/c20-10-16(13-4-2-1-3-5-13)23-19-22-15(18(25)24-19)8-12-6-7-14-17(9-12)26-11-21-14;;/h1-9,11,16H,10,20H2,(H2,22,23,24,25);2*1H/b15-8-;;.
What are the key properties of (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride?
(5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride has a molecular weight of 436.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one;dihydrochloride is sourced from PubChem (CID 162346678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).