1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine

C22H21N5OS — CID 118286903

IUPAC1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine
SMILESC=C(NCC)Nc1nc2cc(-c3ccnc(OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H21N5OS/c1-4-23-14(2)26-22-27-19-12-16(15-8-10-25-20(13-15)28-3)11-17(21(19)29-22)18-7-5-6-9-24-18/h5-13,23H,2,4H2,1,3H3,(H,26,27)
InChIKeyYSMKPCVQSVINGK-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.92
Rot. Bonds7

About 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine

1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine (PubChem CID 118286903) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine
PubChem CID118286903
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine
SMILESC=C(NCC)Nc1nc2cc(-c3ccnc(OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H21N5OS/c1-4-23-14(2)26-22-27-19-12-16(15-8-10-25-20(13-15)28-3)11-17(21(19)29-22)18-7-5-6-9-24-18/h5-13,23H,2,4H2,1,3H3,(H,26,27)
InChIKeyYSMKPCVQSVINGK-UHFFFAOYSA-N
XLogP4.92
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123534708
methyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 87223839
1-ethyl-3-[5-[(2E,4Z)-6-methylideneocta-2,4-dien-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 144895438
ethyl 3-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
CID 123439465
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72722804
1-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 118524409
ethyl 4-ethyl-1-[4-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 86664053

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine (CID 118286903) is 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine is C=C(NCC)Nc1nc2cc(-c3ccnc(OC)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine?
The InChIKey is YSMKPCVQSVINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-4-23-14(2)26-22-27-19-12-16(15-8-10-25-20(13-15)28-3)11-17(21(19)29-22)18-7-5-6-9-24-18/h5-13,23H,2,4H2,1,3H3,(H,26,27).
What are the key properties of 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine?
1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine has a molecular weight of 403.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N'-[5-(2-methoxy-4-pyridinyl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]ethene-1,1-diamine is sourced from PubChem (CID 118286903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).