N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride

C17H15ClN6OS2 — CID 123377085

IUPACN'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride
SMILESCCNC(=O)Nc1nc2cc(C(=S)/N=C(/N)Cl)cc(-c3ccccn3)c2s1
InChIInChI=1S/C17H15ClN6OS2/c1-2-20-16(25)24-17-22-12-8-9(14(26)23-15(18)19)7-10(13(12)27-17)11-5-3-4-6-21-11/h3-8H,2H2,1H3,(H2,19,23,26)(H2,20,22,24,25)
InChIKeyLRRJZEFDBLCNIP-UHFFFAOYSA-N
MW418.94 g/mol
LogP3.73
Rot. Bonds4

About N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride

N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride (PubChem CID 123377085) has the molecular formula C17H15ClN6OS2 and a molecular weight of 418.94 g/mol. Its IUPAC name is N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride
PubChem CID123377085
Molecular FormulaC17H15ClN6OS2
Molecular Weight418.94 g/mol
Exact Mass418.04
IUPAC NameN'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride
SMILESCCNC(=O)Nc1nc2cc(C(=S)/N=C(/N)Cl)cc(-c3ccccn3)c2s1
InChIInChI=1S/C17H15ClN6OS2/c1-2-20-16(25)24-17-22-12-8-9(14(26)23-15(18)19)7-10(13(12)27-17)11-5-3-4-6-21-11/h3-8H,2H2,1H3,(H2,19,23,26)(H2,20,22,24,25)
InChIKeyLRRJZEFDBLCNIP-UHFFFAOYSA-N
XLogP3.73
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
1-(5-butoxy-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 87276227
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-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123534708
1-ethyl-3-[5-[2-(methanesulfonamido)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 118280483
ethyl 2-[[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]amino]-2-methylpropanoate
CID 141463276
1-(5-bromo-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 86654970
lithium;1-ethyl-3-(4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-2-yl)urea;hydride
CID 173051667
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
CID 87301041
CID 87301041
1-[5-(5-bromo-1-azoniabicyclo[5.1.0]octa-1,3,5-trien-3-yl)-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 123802463
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664

Frequently Asked Questions

What is the IUPAC name of N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride?
The IUPAC name of N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride (CID 123377085) is N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride?
The canonical SMILES for N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride is CCNC(=O)Nc1nc2cc(C(=S)/N=C(/N)Cl)cc(-c3ccccn3)c2s1.
What is the InChIKey of N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride?
The InChIKey is LRRJZEFDBLCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6OS2/c1-2-20-16(25)24-17-22-12-8-9(14(26)23-15(18)19)7-10(13(12)27-17)11-5-3-4-6-21-11/h3-8H,2H2,1H3,(H2,19,23,26)(H2,20,22,24,25).
What are the key properties of N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride?
N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride has a molecular weight of 418.94 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazole-5-carbothioyl]carbamimidoyl chloride is sourced from PubChem (CID 123377085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).