1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate

C33H32N10O5S2 — CID 160891760

IUPAC1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NN)c2s1.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2s1
InChIInChI=1S/C17H16N4O3S.C16H16N6O2S/c1-3-19-16(23)21-17-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)25-17)15(22)24-2;1-2-19-15(24)21-16-20-12-7-10(9-4-3-5-18-8-9)6-11(13(12)25-16)14(23)22-17/h4-9H,3H2,1-2H3,(H2,19,20,21,23);3-8H,2,17H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeySOIZUELVMWGTPO-UHFFFAOYSA-N
MW712.82 g/mol
LogP5.39
Rot. Bonds8

About 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate

1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate (PubChem CID 160891760) has the molecular formula C33H32N10O5S2 and a molecular weight of 712.82 g/mol. Its IUPAC name is 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Name1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
PubChem CID160891760
Molecular FormulaC33H32N10O5S2
Molecular Weight712.82 g/mol
Exact Mass712.20
IUPAC Name1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NN)c2s1.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2s1
InChIInChI=1S/C17H16N4O3S.C16H16N6O2S/c1-3-19-16(23)21-17-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)25-17)15(22)24-2;1-2-19-15(24)21-16-20-12-7-10(9-4-3-5-18-8-9)6-11(13(12)25-16)14(23)22-17/h4-9H,3H2,1-2H3,(H2,19,20,21,23);3-8H,2,17H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeySOIZUELVMWGTPO-UHFFFAOYSA-N
XLogP5.39
TPSA215.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 55.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea;ethane
CID 143598428
N-[5-[2-(ethylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]-2-[ethyl-[(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]amino]acetamide
CID 90693487
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 141332443
1-[6-(2-methoxyethoxy)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-prop-2-enylurea
CID 86575925
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
1-[7-(1-ethoxyethenyl)-5-phenylmethoxy-1,3-benzothiazol-2-yl]-3-ethylurea
CID 86663999
1-ethenyl-3-(6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 86575838
1-ethyl-3-[6-[6-(ethylamino)-3-pyridinyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 89172913

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate?
The IUPAC name of 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate (CID 160891760) is 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate is CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NN)c2s1.CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2s1.
What is the InChIKey of 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate?
The InChIKey is SOIZUELVMWGTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S.C16H16N6O2S/c1-3-19-16(23)21-17-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)25-17)15(22)24-2;1-2-19-15(24)21-16-20-12-7-10(9-4-3-5-18-8-9)6-11(13(12)25-16)14(23)22-17/h4-9H,3H2,1-2H3,(H2,19,20,21,23);3-8H,2,17H2,1H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate?
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate has a molecular weight of 712.82 g/mol, XLogP of 5.39, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 160891760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).