ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate

C25H24N6O3S2 — CID 173031094

IUPACethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate
SMILESCCOC(=O)N(S)c1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C=NOC)cc1)CC2
InChIInChI=1S/C25H24N6O3S2/c1-4-34-25(32)31(35)24-28-20-12-11-19-21(17-8-5-15(2)26-14-17)29-30(22(19)23(20)36-24)18-9-6-16(7-10-18)13-27-33-3/h5-10,13-14,35H,4,11-12H2,1-3H3
InChIKeyDAOLDCJYTFUZIY-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.25
Rot. Bonds6

About ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate

ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate (PubChem CID 173031094) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate
PubChem CID173031094
Molecular FormulaC25H24N6O3S2
Molecular Weight520.64 g/mol
Exact Mass520.14
IUPAC Nameethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate
SMILESCCOC(=O)N(S)c1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C=NOC)cc1)CC2
InChIInChI=1S/C25H24N6O3S2/c1-4-34-25(32)31(35)24-28-20-12-11-19-21(17-8-5-15(2)26-14-17)29-30(22(19)23(20)36-24)18-9-6-16(7-10-18)13-27-33-3/h5-10,13-14,35H,4,11-12H2,1-3H3
InChIKeyDAOLDCJYTFUZIY-UHFFFAOYSA-N
XLogP5.25
TPSA94.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate?
The IUPAC name of ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate (CID 173031094) is ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate.
What is the SMILES notation for ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate?
The canonical SMILES for ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate is CCOC(=O)N(S)c1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(C=NOC)cc1)CC2.
What is the InChIKey of ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate?
The InChIKey is DAOLDCJYTFUZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c1-4-34-25(32)31(35)24-28-20-12-11-19-21(17-8-5-15(2)26-14-17)29-30(22(19)23(20)36-24)18-9-6-16(7-10-18)13-27-33-3/h5-10,13-14,35H,4,11-12H2,1-3H3.
What are the key properties of ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate?
ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate has a molecular weight of 520.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-(methoxyiminomethyl)phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-N-sulfanylcarbamate is sourced from PubChem (CID 173031094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).