(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride

C20H21Cl2N5OS — CID 162346685

IUPAC(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride
SMILESCNCC(/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1)c1ccccc1.Cl.Cl
InChIInChI=1S/C20H19N5OS.2ClH/c1-21-11-17(14-5-3-2-4-6-14)24-20-23-16(19(26)25-20)9-13-7-8-15-18(10-13)27-12-22-15;;/h2-10,12,17,21H,11H2,1H3,(H2,23,24,25,26);2*1H/b16-9-;;
InChIKeyHLMDVZUSIQUTDS-ULPVBNQHSA-N
MW450.40 g/mol
LogP3.52
Rot. Bonds5

About (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride (PubChem CID 162346685) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride
PubChem CID162346685
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride
SMILESCNCC(/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1)c1ccccc1.Cl.Cl
InChIInChI=1S/C20H19N5OS.2ClH/c1-21-11-17(14-5-3-2-4-6-14)24-20-23-16(19(26)25-20)9-13-7-8-15-18(10-13)27-12-22-15;;/h2-10,12,17,21H,11H2,1H3,(H2,23,24,25,26);2*1H/b16-9-;;
InChIKeyHLMDVZUSIQUTDS-ULPVBNQHSA-N
XLogP3.52
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.52
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
(E)-N-(2-(diethylamino)ethyl)-N-(6-methylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761872
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 127032024
Leucettinib-92
CID 162346766
N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 5147554
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
CID 7507743
(E)-N-(2-(dimethylamino)ethyl)-N-(6-methylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 12006078
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 24892653
N-1,3-benzothiazol-2-yl-2-[5-(4-ethylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 1344267

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride?
The IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride (CID 162346685) is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride.
What is the SMILES notation for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride?
The canonical SMILES for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride is CNCC(/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1)c1ccccc1.Cl.Cl.
What is the InChIKey of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride?
The InChIKey is HLMDVZUSIQUTDS-ULPVBNQHSA-N. The full InChI is InChI=1S/C20H19N5OS.2ClH/c1-21-11-17(14-5-3-2-4-6-14)24-20-23-16(19(26)25-20)9-13-7-8-15-18(10-13)27-12-22-15;;/h2-10,12,17,21H,11H2,1H3,(H2,23,24,25,26);2*1H/b16-9-;;.
What are the key properties of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride?
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride has a molecular weight of 450.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one;dihydrochloride is sourced from PubChem (CID 162346685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).