1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

C28H29N5O2S — CID 123200009

IUPAC1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(/C=N\OC(C)C)cc1C)CC2
InChIInChI=1S/C28H29N5O2S/c1-16(2)35-30-14-20-7-11-24(17(3)12-20)33-27-22(26(32-33)21-8-6-18(4)29-15-21)9-10-23-28(27)36-25(31-23)13-19(5)34/h6-8,11-12,14-16H,9-10,13H2,1-5H3/b30-14-
InChIKeyISLZLAQHOYPQAU-CPDSRJINSA-N
MW499.64 g/mol
LogP5.66
Rot. Bonds7

About 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one

1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (PubChem CID 123200009) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
PubChem CID123200009
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(/C=N\OC(C)C)cc1C)CC2
InChIInChI=1S/C28H29N5O2S/c1-16(2)35-30-14-20-7-11-24(17(3)12-20)33-27-22(26(32-33)21-8-6-18(4)29-15-21)9-10-23-28(27)36-25(31-23)13-19(5)34/h6-8,11-12,14-16H,9-10,13H2,1-5H3/b30-14-
InChIKeyISLZLAQHOYPQAU-CPDSRJINSA-N
XLogP5.66
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The IUPAC name of 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one (CID 123200009) is 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one.
What is the SMILES notation for 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The canonical SMILES for 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is CC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccc(/C=N\OC(C)C)cc1C)CC2.
What is the InChIKey of 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
The InChIKey is ISLZLAQHOYPQAU-CPDSRJINSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-16(2)35-30-14-20-7-11-24(17(3)12-20)33-27-22(26(32-33)21-8-6-18(4)29-15-21)9-10-23-28(27)36-25(31-23)13-19(5)34/h6-8,11-12,14-16H,9-10,13H2,1-5H3/b30-14-.
What are the key properties of 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one?
1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one has a molecular weight of 499.64 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methyl-4-[(Z)-propan-2-yloxyiminomethyl]phenyl]-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propan-2-one is sourced from PubChem (CID 123200009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).